BioLiP

PDB

BioLiP

PDB CCD ID:

QUP

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N5 O

InChI:

InChI=1S/C18H14ClN5O/c1-11-4-5-13(19)8-15(11)23-9-12(7-16(23)18(20)25)17-14-3-2-6-24(14)22-10-21-17/h2-10H,1H3,(H2,20,25)

InChIKey:

LCPNDRXSKAUPSE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1n2cc(cc2C(=O)N)c3c4cccn4ncn3)Cl
ACDLabs 12.01	Clc1cc(c(cc1)C)n4c(C(=O)N)cc(c2ncnn3cccc23)c4
CACTVS 3.385	Cc1ccc(Cl)cc1n2cc(cc2C(N)=O)c3ncnn4cccc34

Name:

1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL3403542

ZINC:

ZINC000263620690

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).