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BioLiP

PDB CCD ID: QRD
Number of entries in BioLiP: 1
Chemical formula: C19 H19 Cl F3 N5 O
InChI: InChI=1S/C19H19ClF3N5O/c1-25-18-26-10-11-8-14(13-9-12(19(21,22)23)4-5-15(13)20)17(29)28(16(11)27-18)7-3-2-6-24/h4-5,8-10H,2-3,6-7,24H2,1H3,(H,25,26,27)
InChIKey: HWGFCLUXIWWFKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CNc1ncc2c(n1)N(C(=O)C(=C2)c3cc(ccc3Cl)C(F)(F)F)CCCCN
CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(ccc3Cl)C(F)(F)F
Name:8-(4-azanylbutyl)-6-[2-chloranyl-5-(trifluoromethyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
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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