BioLiP Library

BioLiP Library

PDB CCD ID:

656

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O2

InChI:

InChI=1S/C18H20N4O2/c1-10(2)9-24-15-5-3-4-12(16(15)23)18-21-13-7-6-11(17(19)20)8-14(13)22-18/h3-8,10,23H,9H2,1-2H3,(H3,19,20)(H,21,22)

InChIKey:

HSHVHNIOQTZSOQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(=[NH2+])N
CACTVS 3.341	CC(C)COc1cccc(c1[O-])c2[nH]c3ccc(cc3n2)C(N)=[NH2+]
ACDLabs 10.04	[O-]c3c(OCC(C)C)cccc3c2nc1cc(ccc1n2)\C(=[NH2+])N

Name:

2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-ISOBUTOXYBENZENOLATE;
CRA_10656

ChEMBL:

CHEMBL64676

DrugBank:

DB04470

ZINC:

ZINC000002047593

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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