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

A1JH4

Summary

Name:	5-[3-[bis(oxidanyl)-$l^{3}-sulfanyl]oxy-4-chloranyl-phenyl]-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
Formula:	C27 H27 Cl N4 O6 S
Formal charge:	0
Formula weight:	571.044 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[4-chloranyl-3-[tris(oxidanyl)-$l^{4}-sulfanyl]oxy-phenyl]-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H27ClN4O6S/c28-23-9-4-19(17-26(23)38-39(34,35)36)24-10-11-25(37-24)27(33)32(18-20-3-1-2-12-30-20)22-7-5-21(6-8-22)31-15-13-29-14-16-31/h1-12,17,29,34-36H,13-16,18H2
InChIKey	InChI	1.06	OYYFNINEAKHFQQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](O)(O)Oc1cc(ccc1Cl)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
SMILES	CACTVS	3.385	O[S](O)(O)Oc1cc(ccc1Cl)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(c(c5)OS(O)(O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(c(c5)OS(O)(O)O)Cl

247947

PDB entries from 2026-01-21

PDB statistics

PDBj update info

Contact PDBj

numon