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BioLiP Library

PDB CCD ID: 3RQ
Number of entries in BioLiP: 2
Chemical formula: C15 H10 Cl2 N4 O
InChI: InChI=1S/C15H10Cl2N4O/c1-7-20-14(13-8(5-18)6-19-15(13)21-7)9-3-12(22-2)11(17)4-10(9)16/h3-4,6H,1-2H3,(H,19,20,21)
InChIKey: XQAFNWQVIXKAPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2Cc1nc(c2c(c[nH]c2n1)C#N)c3cc(c(cc3Cl)Cl)OC
CACTVS 3.370COc1cc(c(Cl)cc1Cl)c2nc(C)nc3[nH]cc(C#N)c23
ACDLabs 12.01Clc3c(OC)cc(c1nc(nc2c1c(C#N)cn2)C)c(Cl)c3
Name:4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL1738737
ZINC: ZINC000066167054
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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