BioLiP

PDB

BioLiP

PDB CCD ID:

2J2

Number of entries in BioLiP:

Chemical formula:

C13 H12 Cl N O2

InChI:

InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m1/s1

InChIKey:

KBAOXJSNMBNBHM-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc2c(cc1Cl)c3c([nH]2)[C@@H](CCC3)C(=O)O
CACTVS 3.385	OC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.7.6	c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)O
ACDLabs 12.01	O=C(O)C3c2c(c1c(ccc(Cl)c1)n2)CCC3
CACTVS 3.385	OC(=O)[C@@H]1CCCc2c1[nH]c3ccc(Cl)cc23

Name:

(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid

ChEMBL:

CHEMBL3233038

ZINC:

ZINC000004018831

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).