BioLiP

PDB

BioLiP

PDB CCD ID:

678

Number of entries in BioLiP:

Chemical formula:

C17 H13 Br N3 O3

InChI:

InChI=1S/C17H14BrN3O3/c18-12-4-8(5-15(22)23)3-11(16(12)24)14-7-10-6-9(17(19)20)1-2-13(10)21-14/h1-4,6-7,21,24H,5H2,(H3,19,20)(H,22,23)/p-1

InChIKey:

VIZNZQTZRMTYPZ-UHFFFAOYSA-M

SMILES:

Software	SMILES
ACDLabs 10.04	[O-]C(=O)Cc3cc(c2cc1cc(ccc1n2)\C(=[NH2+])N)c([O-])c(Br)c3
OpenEye OEToolkits 1.5.0	c1cc2c(cc1C(=[NH2+])N)cc([nH]2)c3cc(cc(c3[O-])Br)CC(=O)[O-]
CACTVS 3.341	NC(=[NH2+])c1ccc2[nH]c(cc2c1)c3cc(CC([O-])=O)cc(Br)c3[O-]

Name:

(3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-5-BROMO-4-OXIDOPHENYL)ACETATE;
CRA_9678

DrugBank:

DB04563

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).