BioLiP

PDB

BioLiP

PDB CCD ID:

OCZ

Number of entries in BioLiP:

Chemical formula:

C13 H13 Cl N2 O

InChI:

InChI=1S/C13H13ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)17)12(8)16-11/h4-6,9,16H,1-3H2,(H2,15,17)/t9-/m0/s1

InChIKey:

FUZYTVDVLBBXDL-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCCc2c1[nH]c3ccc(Cl)cc23
CACTVS 3.385	NC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Cl)c3c([nH]2)[C@H](CCC3)C(=O)N
OpenEye OEToolkits 1.9.2	c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)N
ACDLabs 12.01	Clc1cc2c(cc1)nc3c2CCCC3C(=O)N

Name:

(1S)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1- carboxamide

ChEMBL:

CHEMBL597477

ZINC:

ZINC000000093985

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).