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Summary Geometry Related PDB entries

S27

Summary

Name:	N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID
Formula:	C20 H27 N2 O3 P
Formal charge:	0
Formula weight:	374.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N~2~-benzyl-N-hydroxy-N~2~-[(R)-methyl(phenyl)phosphoryl]-D-leucinamide
OpenEye OEToolkits	1.5.0	(2R)-N-hydroxy-4-methyl-2-[(methyl-phenyl-phosphoryl)-(phenylmethyl)amino]pentanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NO)C(N(P(=O)(c1ccccc1)C)Cc2ccccc2)CC(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)C[C@@H](N(Cc1ccccc1)[P@](C)(=O)c2ccccc2)C(=O)NO
SMILES	CACTVS	3.341	CC(C)C[CH](N(Cc1ccccc1)[P](C)(=O)c2ccccc2)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)C[C@H](C(=O)NO)[N@@](Cc1ccccc1)[P@@](=O)(C)c2ccccc2
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CC(C(=O)NO)N(Cc1ccccc1)P(=O)(C)c2ccccc2
InChI	InChI	1.03	InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
InChIKey	InChI	1.03	KGUVBHLPMGERAT-NIYFSFCBSA-N

224004

PDB entries from 2024-08-21

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