BioLiP

PDB

BioLiP

PDB CCD ID:

4E2

Number of entries in BioLiP:

Chemical formula:

C16 H8 Cl I N2 O2

InChI:

InChI=1S/C16H8ClIN2O2/c17-10-3-1-2-8-12-14(20-13(8)10)9-6-7(18)4-5-11(9)19-15(12)16(21)22/h1-6,20H,(H,21,22)

InChIKey:

WGBRJADREQKUMW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1c3c(c2c(n1)ccc(c2)I)nc4c3cccc4Cl
OpenEye OEToolkits 1.9.2	c1cc2c3c(c4cc(ccc4nc3C(=O)O)I)[nH]c2c(c1)Cl
CACTVS 3.385	OC(=O)c1nc2ccc(I)cc2c3[nH]c4c(Cl)cccc4c13

Name:

10-chloro-2-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acid

ChEMBL:

CHEMBL3589671

ZINC:

ZINC000230506579

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).