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BioLiP

PDB CCD ID: QUP
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1n2cc(cc2C(=O)N)c3c4cccn4ncn3)Cl
ACDLabs 12.01Clc1cc(c(cc1)C)n4c(C(=O)N)cc(c2ncnn3cccc23)c4
CACTVS 3.385Cc1ccc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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