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

UEU

Summary

Name:	4-[5-[(3~{R})-3-azanylpyrrolidin-1-yl]carbonyl-2-[2-fluoranyl-4-(2-methyl-2-oxidanyl-propyl)phenyl]phenyl]-2-fluoranyl-benzenecarbonitrile
Formula:	C28 H27 F2 N3 O2
Formal charge:	0
Formula weight:	475.53 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[5-[(3~{R})-3-azanylpyrrolidin-1-yl]carbonyl-2-[2-fluoranyl-4-(2-methyl-2-oxidanyl-propyl)phenyl]phenyl]-2-fluoranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H27F2N3O2/c1-28(2,35)14-17-3-7-23(26(30)11-17)22-8-6-19(27(34)33-10-9-21(32)16-33)12-24(22)18-4-5-20(15-31)25(29)13-18/h3-8,11-13,21,35H,9-10,14,16,32H2,1-2H3/t21-/m1/s1
InChIKey	InChI	1.06	SADVGAWKLORBLA-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(O)Cc1ccc(c(F)c1)c2ccc(cc2c3ccc(C#N)c(F)c3)C(=O)N4CC[C@@H](N)C4
SMILES	CACTVS	3.385	CC(C)(O)Cc1ccc(c(F)c1)c2ccc(cc2c3ccc(C#N)c(F)c3)C(=O)N4CC[CH](N)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(Cc1ccc(c(c1)F)c2ccc(cc2c3ccc(c(c3)F)C#N)C(=O)N4CC[C@H](C4)N)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(Cc1ccc(c(c1)F)c2ccc(cc2c3ccc(c(c3)F)C#N)C(=O)N4CCC(C4)N)O

223532

건을2024-08-07부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon