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Summary Geometry Related PDB entries

O9W

Summary

Name:	(~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one
Formula:	C24 H26 Cl F N6 O
Formal charge:	0
Formula weight:	468.954 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H26ClFN6O/c1-17-14-30(15-19-3-8-23(26)9-4-19)11-12-31(17)24(33)10-6-20-5-7-22(25)13-21(20)16-32-28-18(2)27-29-32/h3-10,13,17H,11-12,14-16H2,1-2H3/b10-6+/t17-/m1/s1
InChIKey	InChI	1.03	VZLIOCMTERNIPD-DKISHCGFSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(CCN1C(=O)/C=C/c2ccc(Cl)cc2Cn3nnc(C)n3)Cc4ccc(F)cc4
SMILES	CACTVS	3.385	C[CH]1CN(CCN1C(=O)C=Cc2ccc(Cl)cc2Cn3nnc(C)n3)Cc4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nnn(n1)Cc2cc(ccc2/C=C/C(=O)N3CCN(C[C@H]3C)Cc4ccc(cc4)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnn(n1)Cc2cc(ccc2C=CC(=O)N3CCN(CC3C)Cc4ccc(cc4)F)Cl

220760

PDB entries from 2024-06-05

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