BioLiP

PDB

BioLiP

PDB CCD ID:

907

Number of entries in BioLiP:

Chemical formula:

C16 H14 Br N3 O

InChI:

InChI=1S/C16H14BrN3O/c1-8-4-11(15(21)12(17)5-8)14-7-10-6-9(16(18)19)2-3-13(10)20-14/h2-7,20-21H,1H3,(H3,18,19)

InChIKey:

BVTBOJXEAPSOEB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1cc(c(c(c1)Br)[O-])c2cc3cc(ccc3[nH]2)C(=[NH2+])N
ACDLabs 10.04	Brc3cc(cc(c2cc1cc(ccc1n2)\C(=[NH2+])N)c3[O-])C
CACTVS 3.341	Cc1cc(Br)c([O-])c(c1)c2[nH]c3ccc(cc3c2)C(N)=[NH2+]

Name:

2-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE;
CRA_9076

ChEMBL:

CHEMBL48608

DrugBank:

DB04215

ZINC:

ZINC000033359893

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

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).