BioLiP

PDB

BioLiP

PDB CCD ID:

6OJ

Number of entries in BioLiP:

Chemical formula:

C12 H10 Cl2 N2 O

InChI:

InChI=1S/C12H10Cl2N2O/c1-16-10-6(2-3-8(13)9(10)14)7-4-5-15-12(17)11(7)16/h2-3H,4-5H2,1H3,(H,15,17)

InChIKey:

MYIBLDZPAOEFTB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cn1c2c(ccc(c2Cl)Cl)c3c1C(=O)NCC3
CACTVS 3.385	Cn1c2C(=O)NCCc2c3ccc(Cl)c(Cl)c13
ACDLabs 12.01	Clc1ccc2c(c1Cl)n(c3c2CCNC3=O)C

Name:

7,8-bis(chloranyl)-9-methyl-3,4-dihydro-2H-pyrido[3,4-b]indol-1-one;
Dihydro-Bauerine C

ZINC:

ZINC000028540147

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).