10909430
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
10909430

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
2850

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

>  <PUBCHEM_CACTVS_HBOND_DONOR>
17

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//gBAAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAAABwAAAHgQQCAAADSjF3gS/mJbJkgioAzX3fAACkC2xErAJ2YG4cIiIaDrg2TGUYAAulgLoyCe/n4KOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methyl-butyl]-4,5-dihydrothiazole-4-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-[[(1S,2S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxo-ethyl)-18-(3-aminopropyl)-12-benzyl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-15-[(1S)-1-methylpropyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-butyl]amino]-5-oxo-pentanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-[[(2S)-2-[[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydrothiazol-4-yl]-oxomethyl]amino]-4-methyl-1-oxopentyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-12-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-4-[[(2<I>S</I>)-2-[[(4<I>R</I>)-2-[(1<I>S</I>,2<I>S</I>)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2<I>S</I>,3<I>S</I>)-1-[[(3<I>S</I>,6<I>R</I>,9<I>S</I>,12<I>R</I>,15<I>S</I>,18<I>R</I>,21<I>S</I>)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2<I>S</I>)-butan-2-yl]-6-(carboxymethyl)-9-(1<I>H</I>-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_NAME>
(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-azanyl-2-methyl-butyl]-4,5-dihydro-1,3-thiazol-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanylpropyl)-15-[(2S)-butan-2-yl]-6-(2-hydroxy-2-oxoethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-5-[[(1S,2S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-keto-ethyl)-18-(3-aminopropyl)-12-benzyl-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaketo-15-[(1S)-1-methylpropyl]-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]carbamoyl]-2-methyl-butyl]amino]-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methyl-butyl]-2-thiazoline-4-carbonyl]amino]-4-methyl-pentanoyl]amino]-5-keto-valeric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
CLKOFPXJLQSYAH-ABRJDSQDSA-N

>  <PUBCHEM_XLOGP3_AA>
-4.1

>  <PUBCHEM_EXACT_MASS>
1421.748942

>  <PUBCHEM_MOLECULAR_FORMULA>
C66H103N17O16S

>  <PUBCHEM_MOLECULAR_WEIGHT>
1422.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CSC(=N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

>  <PUBCHEM_CACTVS_TPSA>
556

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1421.748942

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
100

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
37  18  6
35  19  5
44  22  5
49  23  5
63  27  6
32  100  8
32  92  8
33  100  8
33  98  8
36  46  6
38  104  6
39  56  6
41  48  6
62  77  5
64  69  6
65  74  6
79  85  5
81  89  8
81  90  8
82  88  5
87  93  6
89  94  8
90  95  8
92  98  8
94  97  8
95  97  8

$$$$
