P10

[1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER

Created:	2002-08-19
Last modified:	2011-06-04

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1 entries where P10 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	2
Bond Count	66
Aromatic Bond Count	18

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Chemical Component Summary
Name	[1-(3-HYDROXY-2-OXO-1-PHENETHYL-PROPYLCARBAMOYL)2-PHENYL-ETHYL]-CARBAMIC ACID PYRIDIN-4-YLMETHYL ESTER
Systematic Name (OpenEye OEToolkits)	pyridin-3-ylmethyl N-[(2S)-1-[[(3S)-1-hydroxy-2-oxo-5-phenyl-pentan-3-yl]amino]-1-oxo-3-phenyl-propan-2-yl]carbamate
Formula	C₂₇ H₂₉ N₃ O₅
Molecular Weight	475.536
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(CO)C(NC(=O)C(NC(=O)OCc1cccnc1)Cc2ccccc2)CCc3ccccc3
SMILES	CACTVS	3.341	OCC(=O)[CH](CCc1ccccc1)NC(=O)[CH](Cc2ccccc2)NC(=O)OCc3cccnc3
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CCC(C(=O)CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3cccnc3
Canonical SMILES	CACTVS	3.341	OCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3
InChI	InChI	1.03	InChI=1S/C27H29N3O5/c31-18-25(32)23(14-13-20-8-3-1-4-9-20)29-26(33)24(16-21-10-5-2-6-11-21)30-27(34)35-19-22-12-7-15-28-17-22/h1-12,15,17,23-24,31H,13-14,16,18-19H2,(H,29,33)(H,30,34)/t23-,24-/m0/s1
InChIKey	InChI	1.03	QCUBCTPTNWPFBC-ZEQRLZLVSA-N

Drug Info: DrugBank

DrugBank ID	DB02128
Name	[1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester
Groups	experimental
Synonyms	[1-(3-hydroxy-2-oxo-1-phenethyl-propylcarbamoyl)2-phenyl-ethyl]-carbamic acid pyridin-4-ylmethyl ester N-[(3S)-1-hydroxy-2-oxo-5-phenyl-3-pentanyl]-Nα-[(3-pyridinylmethoxy)carbonyl]-L-phenylalaninamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cruzipain	MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYE...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682