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Summary Geometry Related PDB entries

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Summary

Name:	(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:	C19 H18 Cl2 N2 O3
Formal charge:	0
Formula weight:	393.264 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-1-(2-chlorobenzoyl)-N-(4-chlorobenzyl)-4-hydroxy-L-prolinamide
OpenEye OEToolkits	1.9.2	(2S,4R)-1-(2-chlorophenyl)carbonyl-N-[(4-chlorophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccccc1Cl)N3C(C(=O)NCc2ccc(Cl)cc2)CC(O)C3
InChI	InChI	1.03	InChI=1S/C19H18Cl2N2O3/c20-13-7-5-12(6-8-13)10-22-18(25)17-9-14(24)11-23(17)19(26)15-3-1-2-4-16(15)21/h1-8,14,17,24H,9-11H2,(H,22,25)/t14-,17+/m1/s1
InChIKey	InChI	1.03	POSPLUDREYFAQC-PBHICJAKSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1C[C@H](N(C1)C(=O)c2ccccc2Cl)C(=O)NCc3ccc(Cl)cc3
SMILES	CACTVS	3.385	O[CH]1C[CH](N(C1)C(=O)c2ccccc2Cl)C(=O)NCc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)Cl)O)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(c(c1)C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)Cl)O)Cl

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数据于2024-07-10公开中

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