BioLiP

PDB

BioLiP

PDB CCD ID:

E1B

Number of entries in BioLiP:

Chemical formula:

C20 H12 N4 O2

InChI:

InChI=1S/C20H12N4O2/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19/h1,3-11H,(H,23,24)(H,25,26)

InChIKey:

HJGFPNFAFSFDNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1ccc2c(c1)nc(Nc3cccc(c3)C#C)c4ncncc24
ACDLabs 12.01	O=C(O)c3cc2nc(c1ncncc1c2cc3)Nc4cc(C#C)ccc4
OpenEye OEToolkits 1.7.0	C#Cc1cccc(c1)Nc2c3c(cncn3)c4ccc(cc4n2)C(=O)O

Name:

5-[(3-ethynylphenyl)amino]pyrimido[4,5-c]quinoline-8-carboxylic acid

ChEMBL:

CHEMBL1682283

ZINC:

ZINC000043195792

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).