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

2F4

Summary

Name:	2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine
Formula:	C24 H18 F2 N6 O
Formal charge:	0
Formula weight:	444.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine
OpenEye OEToolkits	1.7.6	6,7-bis(fluoranyl)-N-[4-[3-[2-(methylamino)pyridin-4-yl]pyridin-2-yl]oxyphenyl]-1H-benzimidazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4ccc5nc(Nc3ccc(Oc2ncccc2c1ccnc(NC)c1)cc3)nc5c4F
InChI	InChI	1.03	InChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32)
InChIKey	InChI	1.03	WUBLYECGKVDFTH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
SMILES	CACTVS	3.385	CNc1cc(ccn1)c2cccnc2Oc3ccc(Nc4[nH]c5c(F)c(F)ccc5n4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F
SMILES	OpenEye OEToolkits	1.7.6	CNc1cc(ccn1)c2cccnc2Oc3ccc(cc3)Nc4[nH]c5c(n4)ccc(c5F)F

227344

数据于2024-11-13公开中

PDB statistics

PDBj update info

Contact PDBj

numon