ISDA: 3WMG

Structural Complex

Chemical ID: PRD_001229

IUPAC Name: anti-CmABCB1 peptide

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C100 H139 N24 O26 S

Molecular weight: 2125.384

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.7.6	2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30R,36R,39S,42S,45S,48S,54S)-6-(2-azanyl-2-oxidanylidene-ethyl)-21-(3-azanyl-3-oxidanylidene-propyl)-18-[(2S)-butan-2-yl]-24-(2-hydroxy-2-oxoethyl)-36-(2-hydroxy-2-oxoethylcarbamoyl)-42-(1H-imidazol-3-ium-4-ylmethyl)-12,30-bis(1H-indol-3-ylmethyl)-3-methyl-27,39,45-tris(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,38,41,44,47,50,53-heptadecakis(oxidanylidene)-9-(phenylmethyl)-15-propan-2-yl-34-thia-1,4,7,10,13,16,19,22,25,28,31,37,40,43,46,49,52-heptadecazabicyclo[52.3.0]heptapentacontan-48-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C100H138N24O26S/c1-12-53(10)84-99(149)122-83(52(8)9)98(148)120-69(36-57-42-105-62-26-19-17-24-60(57)62)93(143)116-67(34-55-21-14-13-15-22-55)91(141)118-71(38-77(102)126)87(137)109-54(11)100(150)124-30-20-27-75(124)97(147)106-44-78(127)110-72(39-80(129)130)95(145)115-64(31-49(2)3)88(138)117-70(37-58-43-103-48-108-58)94(144)114-66(33-51(6)7)90(140)121-74(85(135)107-45-82(133)134)46-151-47-79(128)111-68(35-56-41-104-61-25-18-16-23-59(56)61)92(142)113-65(32-50(4)5)89(139)119-73(40-81(131)132)96(146)112-63(86(136)123-84)28-29-76(101)125/h13-19,21-26,41-43,48-54,63-75,83-84,104-105H,12,20,27-40,44-47H2,1-11H3,(H2,101,125)(H2,102,126)(H,103,108)(H,106,147)(H,107,135)(H,109,137)(H,110,127)(H,111,128)(H,112,146)(H,113,142)(H,114,144)(H,115,145)(H,116,143)(H,117,138)(H,118,141)(H,119,139)(H,120,148)(H,121,140)(H,122,149)(H,123,136)(H,129,130)(H,131,132)(H,133,134)/p+1
InChIKey	InChI	1.03	MDQQOWFSRHYHLK-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4c[nH]c[nH+]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc6ccccc6)NC(=O)[C@H](Cc7c[nH]c8ccccc78)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)NCC(O)=O
SMILES	CACTVS	3.385	CC[CH](C)[CH]1NC(=O)[CH](CCC(N)=O)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)CSC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](Cc4c[nH]c[nH+]4)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH]5CCCN5C(=O)[CH](C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc6ccccc6)NC(=O)[CH](Cc7c[nH]c8ccccc78)NC(=O)[CH](NC1=O)C(C)C)C(=O)NCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	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)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)N)CC(=O)O)CC(C)C)Cc3c[nH]c4c3cccc4)C(=O)NCC(=O)O)CC(C)C)Cc5c[nH]c[nH+]5)CC(C)C)CC(=O)O)C)CC(=O)N)Cc6ccccc6)Cc7c[nH]c8c7cccc8)C(C)C
SMILES	OpenEye OEToolkits	1.7.6	CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(=O)N)CC(=O)O)CC(C)C)Cc3c[nH]c4c3cccc4)C(=O)NCC(=O)O)CC(C)C)Cc5c[nH]c[nH+]5)CC(C)C)CC(=O)O)C)CC(=O)N)Cc6ccccc6)Cc7c[nH]c8c7cccc8)C(C)C