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Summary Geometry Related PDB entries

374

Summary

Name:	(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
Formula:	C22 H24 F2 N2 O4
Formal charge:	0
Formula weight:	418.434 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H24F2N2O4/c1-13-11-25(21(27)17-7-5-15(29-3)9-19(17)23)12-14(2)26(13)22(28)18-8-6-16(30-4)10-20(18)24/h5-10,13-14H,11-12H2,1-4H3/t13-,14-/m1/s1
InChIKey	InChI	1.03	AXEACVXVOQJBDU-ZIAGYGMSSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(c(F)c1)C(=O)N2C[C@@H](C)N([C@H](C)C2)C(=O)c3ccc(OC)cc3F
SMILES	CACTVS	3.385	COc1ccc(c(F)c1)C(=O)N2C[CH](C)N([CH](C)C2)C(=O)c3ccc(OC)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(C[C@H](N1C(=O)c2ccc(cc2F)OC)C)C(=O)c3ccc(cc3F)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CC(N1C(=O)c2ccc(cc2F)OC)C)C(=O)c3ccc(cc3F)OC

225399

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