ISDA: 5N7Q

Structural Complex

Chemical ID: PRD_000557

IUPAC Name: Pepstatin

Formal Charge: ?

Type: peptide-like

Physiochemical Descriptor:

Formula: C34 H63 N5 O9

Molecular weight: 685.892

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(3-methylbutanoyl)-L-valyl-N-[(3R,4S)-1-{[(2R)-1-{[(2S,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)-6-methyl-4-[[(2S)-2-[[(3S,4S)-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-3-oxidanyl-heptanoyl]amino]propanoyl]amino]-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)CC(C)C)C(C)C)C(C)C)CC(C)C)C
InChI	InChI	1.03	InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22?,23?,24-,25?,26-,30?,31?/m0/s1
InChIKey	InChI	1.03	FAXGPCHRFPCXOO-ATYBXQRPSA-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(=O)CC(C)C)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(=O)CC(C)C)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)CC(C)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)CC(C)C)O

Chemical Database Mapping

Database	Reference ID
DrugBank	DB21282
ChEMBL	CHEMBL296588
PubChem	5478883
ChEBI	CHEBI:7989
SureChEMBL	50324