ISDA: 5HVP

Structural Complex

Chemical ID: PRD_001057

IUPAC Name: ACETYL-PEPSTATIN

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C31 H57 N5 O9

Molecular weight: 643.812

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 8

Rotatable Bonds: 20

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-acetyl-L-valyl-N-[(3S,4R)-1-{[(2R)-1-{[(2R,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]amino}-1-oxopropan-2-yl]amino}-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-L-valinamide
OpenEye OEToolkits	1.7.6	(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]propanoyl]amino]-6-methyl-3-oxidanyl-heptanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(C(O)CC(=O)O)CC(C)C)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)C(C)C)C(C)C)CC(C)C)C
InChI	InChI	1.03	InChI=1S/C31H57N5O9/c1-15(2)11-21(35-30(44)28(18(7)8)36-31(45)27(17(5)6)33-20(10)37)23(38)13-25(40)32-19(9)29(43)34-22(12-16(3)4)24(39)14-26(41)42/h15-19,21-24,27-28,38-39H,11-14H2,1-10H3,(H,32,40)(H,33,37)(H,34,43)(H,35,44)(H,36,45)(H,41,42)/t19-,21-,22+,23+,24-,27?,28+/m1/s1
InChIKey	InChI	1.03	WKYBEGDEGRCZNF-YMWHFJKQSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)[C@@H](O)CC(O)=O
SMILES	CACTVS	3.370	CC(C)C[CH](NC(=O)[CH](C)NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](NC(C)=O)C(C)C)C(C)C)[CH](O)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C)O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(CC(=O)O)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C)O

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL301728
PubChem	5481345
SureChEMBL	10777706