ISDA: 7M2P

PRD_002469

Structural Complex

Chemical ID: PRD_002469

IUPAC Name: Inhibitor 18

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C30 H42 N4 O6

Molecular weight: 554.678

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-[(2R)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]-L-alaninamide
OpenEye OEToolkits	2.0.7	(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-(2-oxidanylidene-1~{H}-pyridin-3-yl)propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC=CC=C1CC(CO)NC(=O)C(CC1CCCCC1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChI	InChI	1.06	InChI=1S/C30H42N4O6/c1-20(2)26(34-30(39)40-19-22-12-7-4-8-13-22)29(38)33-25(16-21-10-5-3-6-11-21)28(37)32-24(18-35)17-23-14-9-15-31-27(23)36/h4,7-9,12-15,20-21,24-26,35H,3,5-6,10-11,16-19H2,1-2H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
InChIKey	InChI	1.06	RRGDUGYKJDNWPF-GSDHBNRESA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)CC3=CC=CNC3=O
SMILES	CACTVS	3.385	CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)CC3=CC=CNC3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC2=CC=CNC2=O)CO)NC(=O)OCc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2=CC=CNC2=O)CO)NC(=O)OCc3ccccc3