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

605

Summary

Name:	4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide
Formula:	C21 H18 F2 N2 O
Formal charge:	0
Formula weight:	352.377 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide
OpenEye OEToolkits	1.5.0	3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(F)cc1CC(c3ccc(c2cc(C(=O)N)ccc2)cc3)N
SMILES_CANONICAL	CACTVS	3.341	N[C@H](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O
SMILES	CACTVS	3.341	N[CH](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)C(=O)N)c2ccc(cc2)[C@@H](Cc3cc(ccc3F)F)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)C(=O)N)c2ccc(cc2)C(Cc3cc(ccc3F)F)N
InChI	InChI	1.03	InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1
InChIKey	InChI	1.03	JYKFWUXBFJJDTP-HXUWFJFHSA-N

218500

PDB entries from 2024-04-17

PDB statistics

PDBj update info

Contact PDBj

numon