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

JK2

Summary

Name:	3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
Formula:	C29 H25 F N4 O4
Formal charge:	0
Formula weight:	512.532 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-{5-[(2-fluorophenyl)amino]-1H-indazol-1-yl}-N-(3,4,5-trimethoxyphenyl)benzamide
OpenEye OEToolkits	1.5.0	3-[5-[(2-fluorophenyl)amino]indazol-1-yl]-N-(3,4,5-trimethoxyphenyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccccc1Nc2cc3c(cc2)n(nc3)c5cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc5
SMILES_CANONICAL	CACTVS	3.341	COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC
SMILES	CACTVS	3.341	COc1cc(NC(=O)c2cccc(c2)n3ncc4cc(Nc5ccccc5F)ccc34)cc(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F
SMILES	OpenEye OEToolkits	1.5.0	COc1cc(cc(c1OC)OC)NC(=O)c2cccc(c2)n3c4ccc(cc4cn3)Nc5ccccc5F
InChI	InChI	1.03	InChI=1S/C29H25FN4O4/c1-36-26-15-21(16-27(37-2)28(26)38-3)33-29(35)18-7-6-8-22(14-18)34-25-12-11-20(13-19(25)17-31-34)32-24-10-5-4-9-23(24)30/h4-17,32H,1-3H3,(H,33,35)
InChIKey	InChI	1.03	GYQLVKWGHKBDMP-UHFFFAOYSA-N

225158

PDB entries from 2024-09-18

PDB statistics

PDBj update info

Contact PDBj

numon