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

123

Summary

Name:	2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
Formula:	C15 H15 N4 O2
Formal charge:	1
Formula weight:	283.305 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	amino[2-(2-hydroxy-5-methoxyphenyl)-1H-benzimidazol-5-yl]methaniminium
OpenEye OEToolkits	1.5.0	[amino-[2-(2-hydroxy-5-methoxy-phenyl)-1H-benzimidazol-5-yl]methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(c3cc(c2nc1cc(ccc1n2)\C(=[NH2+])N)c(O)cc3)C
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(O)c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
SMILES	CACTVS	3.341	COc1ccc(O)c(c1)c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)O
InChI	InChI	1.03	InChI=1S/C15H14N4O2/c1-21-9-3-5-13(20)10(7-9)15-18-11-4-2-8(14(16)17)6-12(11)19-15/h2-7,20H,1H3,(H3,16,17)(H,18,19)/p+1
InChIKey	InChI	1.03	ZFCKHJJALHETHG-UHFFFAOYSA-O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon