English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

HDJ

Summary

Name:	(2R,3S,4R)-3-(2',6'-difluoro-4'-methyl[1,1'-biphenyl]-4-yl)-4-(fluoromethyl)azetidine-2-carbonitrile
Formula:	C18 H15 F3 N2
Formal charge:	0
Formula weight:	316.32 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(F)c(c2ccc(C1C(CF)NC1C#N)cc2)c(cc3C)F
InChI	InChI	1.03	InChI=1S/C18H15F3N2/c1-10-6-13(20)17(14(21)7-10)11-2-4-12(5-3-11)18-15(8-19)23-16(18)9-22/h2-7,15-16,18,23H,8H2,1H3/t15-,16-,18+/m0/s1
InChIKey	InChI	1.03	OZFKPHFHTNQIQS-XYJFISCASA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(F)c(c(F)c1)c2ccc(cc2)[C@@H]3[C@H](CF)N[C@H]3C#N
SMILES	CACTVS	3.385	Cc1cc(F)c(c(F)c1)c2ccc(cc2)[CH]3[CH](CF)N[CH]3C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(c(c1)F)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CF)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(c(c1)F)c2ccc(cc2)C3C(NC3C#N)CF)F

222624

PDB entries from 2024-07-17

PDB statistics

PDBj update info

Contact PDBj

numon