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Summary Geometry Related PDB entries

H9V

Summary

Name:	(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
Formula:	C17 H12 Cl F3 N2
Formal charge:	0
Formula weight:	336.739 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R,3S,4R)-3-(4'-chloro-2',6'-difluoro[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
OpenEye OEToolkits	2.0.6	(2~{R},3~{S},4~{R})-3-[4-[4-chloranyl-2,6-bis(fluoranyl)phenyl]phenyl]-4-(fluoranylmethyl)azetidine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1C2C(CF)NC2C#N)c3c(cc(cc3F)Cl)F
InChI	InChI	1.03	InChI=1S/C17H12ClF3N2/c18-11-5-12(20)16(13(21)6-11)9-1-3-10(4-2-9)17-14(7-19)23-15(17)8-22/h1-6,14-15,17,23H,7H2/t14-,15-,17+/m0/s1
InChIKey	InChI	1.03	XHUZEPHBFHVYMY-YQQAZPJKSA-N
SMILES_CANONICAL	CACTVS	3.385	FC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
SMILES	CACTVS	3.385	FC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3c(F)cc(Cl)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2c(cc(cc2F)Cl)F)[C@@H]3[C@@H](N[C@H]3C#N)CF
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1c2c(cc(cc2F)Cl)F)C3C(NC3C#N)CF

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数据于2024-07-17公开中

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