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Summary Geometry Related PDB entries

U41

Summary

Name:	3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide
Formula:	C21 H20 Cl F N2 O2
Formal charge:	0
Formula weight:	386.847 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide
OpenEye OEToolkits	2.0.7	3-chloranyl-~{N}-[3-[(2~{S})-1-[(4-fluorophenyl)amino]-1-oxidanylidene-propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(c1cccc(c1)Cl)NC24CC(C2)(C(C(=O)Nc3ccc(cc3)F)C)C4
InChI	InChI	1.03	InChI=1S/C21H20ClFN2O2/c1-13(18(26)24-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)25-19(27)14-3-2-4-15(22)9-14/h2-9,13H,10-12H2,1H3,(H,24,26)(H,25,27)/t13-,20-,21+/m1/s1
InChIKey	InChI	1.03	ORFXTXYARYWSKK-PZVFOTJXSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](C(=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cccc(Cl)c4
SMILES	CACTVS	3.385	C[CH](C(=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cccc(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC(=O)c4cccc(c4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC(=O)c4cccc(c4)Cl

223532

数据于2024-08-07公开中

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