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Summary Geometry Related PDB entries

GZR

Summary

Name:	1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
Synonyms:	E-2012
Formula:	C25 H26 F N3 O2
Formal charge:	0
Formula weight:	419.491 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[(1~{S})-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1
InChIKey	InChI	1.03	PUOAETJYKQITMO-LANLRWRYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1n2cnc(C)c2)\C=C3/CCCN([C@@H](C)c4ccc(F)cc4)C3=O
SMILES	CACTVS	3.385	COc1cc(ccc1n2cnc(C)c2)C=C3CCCN([CH](C)c4ccc(F)cc4)C3=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)[C@@H](C)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cn(cn1)c2ccc(cc2OC)C=C3CCCN(C3=O)C(C)c4ccc(cc4)F

222415

数据于2024-07-10公开中

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