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Summary Geometry Related PDB entries

H2I

Summary

Name:	~{N}-[(4-hydroxyphenyl)methyl]-3,4,6-tris(oxidanyl)-5-oxidanylidene-benzo[7]annulene-8-carboxamide
Formula:	C19 H15 N O6
Formal charge:	0
Formula weight:	353.326 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[(4-hydroxyphenyl)methyl]-3,4,6-tris(oxidanyl)-5-oxidanylidene-benzo[7]annulene-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H15NO6/c21-13-4-1-10(2-5-13)9-20-19(26)12-7-11-3-6-14(22)17(24)16(11)18(25)15(23)8-12/h1-8,21-22,24H,9H2,(H,20,26)(H,23,25)
InChIKey	InChI	1.06	ZCYBYTMZRFUUSR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(CNC(=O)C2=Cc3ccc(O)c(O)c3C(=O)C(=C2)O)cc1
SMILES	CACTVS	3.385	Oc1ccc(CNC(=O)C2=Cc3ccc(O)c(O)c3C(=O)C(=C2)O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNC(=O)C2=Cc3ccc(c(c3C(=O)C(=C2)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CNC(=O)C2=Cc3ccc(c(c3C(=O)C(=C2)O)O)O)O

250835

PDB entries from 2026-03-18

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