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BioLiP

PDB CCD ID: P17
Number of entries in BioLiP: 3
Chemical formula: C21 H16 Cl2 N4 O S
InChI: InChI=1S/C21H16Cl2N4OS/c1-27-19-12(9-15(20(27)28)18-16(22)7-4-8-17(18)23)11-24-21(26-19)25-13-5-3-6-14(10-13)29-2/h3-11H,1-2H3,(H,24,25,26)
InChIKey: VAARYSWULJUGST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c(cnc(n2)Nc3cccc(c3)SC)C=C(C1=O)c4c(cccc4Cl)Cl
CACTVS 3.341CSc1cccc(Nc2ncc3C=C(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)c1
ACDLabs 10.04Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cccc(SC)c2)N(C3=O)C
Name:6-(2,6-DICHLORO-PHENYL)-8-METHYL-2-(3-METHYLSULFANYL-PHENYLAMINO)-8H-PYRIDO[2,3-D]PYRIMIDIN-7-ONE;
PD173955
ChEMBL: CHEMBL386051
DrugBank: DB02567
ZINC: ZINC000002047743
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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