ISDA: 4TSZ

PRD_001111

Structural Complex

Chemical ID: PRD_001111

IUPAC Name: peptide ligand

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C35 H50 Cl2 N6 O10

Molecular weight: 785.712

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~2~-acetyl-L-glutaminyl-3-cyclohexyl-L-alanyl-L-alpha-aspartyl-L-leucyl-3,4-dichloro-L-phenylalanine
OpenEye OEToolkits	1.7.6	(3S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-cyclohexyl-propanoyl]amino]-4-[[(2S)-1-[[(2S)-3-(3,4-dichlorophenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)N)CC1CCCCC1)CC(=O)O)CC(C)C)Cc2ccc(Cl)c(Cl)c2
InChI	InChI	1.03	InChI=1S/C35H50Cl2N6O10/c1-18(2)13-25(32(49)43-28(35(52)53)16-21-9-10-22(36)23(37)14-21)40-34(51)27(17-30(46)47)42-33(50)26(15-20-7-5-4-6-8-20)41-31(48)24(39-19(3)44)11-12-29(38)45/h9-10,14,18,20,24-28H,4-8,11-13,15-17H2,1-3H3,(H2,38,45)(H,39,44)(H,40,51)(H,41,48)(H,42,50)(H,43,49)(H,46,47)(H,52,53)/t24-,25?,26?,27-,28+/m0/s1
InChIKey	InChI	1.03	YLRVTSLLDHNFFK-NGTCRZMDSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(O)=O
SMILES	CACTVS	3.370	CC(C)C[CH](NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC1CCCCC1)NC(=O)[CH](CCC(N)=O)NC(C)=O)C(=O)N[CH](Cc2ccc(Cl)c(Cl)c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(c(c1)Cl)Cl)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCC(=O)N)NC(=O)C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(=O)NC(Cc1ccc(c(c1)Cl)Cl)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC2CCCCC2)NC(=O)C(CCC(=O)N)NC(=O)C

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL1802901
PubChem	53363509
SureChEMBL	26079265