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BioLiP

PDB CCD ID: TGW
Number of entries in BioLiP: 2
Chemical formula: C14 H11 Cl2 N3 O
InChI: InChI=1S/C14H11Cl2N3O/c1-19-12-10(3-2-6-17-12)14(20)18-13(19)9-5-4-8(15)7-11(9)16/h2-7,13H,1H3,(H,18,20)/t13-/m1/s1
InChIKey: REZFMSXTMURZKT-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1c2c(cccn2)C(=O)NC1c3ccc(cc3Cl)Cl
CACTVS 3.385CN1[C@@H](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.6CN1c2c(cccn2)C(=O)N[C@H]1c3ccc(cc3Cl)Cl
CACTVS 3.385CN1[CH](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl
Name:(2R)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
ZINC: ZINC000013566713
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).
  • 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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