BioLiP

PDB

BioLiP

PDB CCD ID:

8CA

Number of entries in BioLiP:

Chemical formula:

C20 H19 N O2

InChI:

InChI=1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)

InChIKey:

VDOXYKGIKBUISK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)c4c1c(c3c(n1Cc2ccccc2)CCCC3)ccc4
OpenEye OEToolkits 1.5.0	c1ccc(cc1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3
CACTVS 3.341	OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4)c12

Name:

9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

ChEMBL:

CHEMBL452596

DrugBank:

DB07283

ZINC:

ZINC000039795248

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).