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

9G5

Summary

Name:	(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one
Formula:	C26 H24 Cl N3 O3
Formal charge:	0
Formula weight:	461.94 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(3~{E})-5-chloranyl-3-[[5-[3-[(4-methyl-1,4-diazepan-1-yl)carbonyl]phenyl]furan-2-yl]methylidene]-1~{H}-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H24ClN3O3/c1-29-10-3-11-30(13-12-29)26(32)18-5-2-4-17(14-18)24-9-7-20(33-24)16-22-21-15-19(27)6-8-23(21)28-25(22)31/h2,4-9,14-16H,3,10-13H2,1H3,(H,28,31)/b22-16+
InChIKey	InChI	1.03	KGBPLKOPSFDBOX-CJLVFECKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)\C=C4\C(=O)Nc5ccc(Cl)cc45
SMILES	CACTVS	3.385	CN1CCCN(CC1)C(=O)c2cccc(c2)c3oc(cc3)C=C4C(=O)Nc5ccc(Cl)cc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)/C=C/4\c5cc(ccc5NC4=O)Cl
SMILES	OpenEye OEToolkits	2.0.6	CN1CCCN(CC1)C(=O)c2cccc(c2)c3ccc(o3)C=C4c5cc(ccc5NC4=O)Cl

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon