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

VTE

Summary

Name:	~{N}-(2-pyrrolidin-1-ylethyl)-2-[3,4,5-tris(oxidanyl)phenyl]carbonyl-1-benzofuran-5-carboxamide
Formula:	C22 H22 N2 O6
Formal charge:	0
Formula weight:	410.42 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-(2-pyrrolidin-1-ylethyl)-2-[3,4,5-tris(oxidanyl)phenyl]carbonyl-1-benzofuran-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H22N2O6/c25-16-10-15(11-17(26)21(16)28)20(27)19-12-14-9-13(3-4-18(14)30-19)22(29)23-5-8-24-6-1-2-7-24/h3-4,9-12,25-26,28H,1-2,5-8H2,(H,23,29)
InChIKey	InChI	1.06	FQUBMOYVKLVEKR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(cc(O)c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4
SMILES	CACTVS	3.385	Oc1cc(cc(O)c1O)C(=O)c2oc3ccc(cc3c2)C(=O)NCCN4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4cc(c(c(c4)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(=O)NCCN3CCCC3)cc(o2)C(=O)c4cc(c(c(c4)O)O)O

226262

PDB entries from 2024-10-16

PDB statistics

PDBj update info

Contact PDBj

numon