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BioLiP

PDB CCD ID: WG1
Number of entries in BioLiP: 1
Chemical formula: C20 H27 F2 N5 O4 S
InChI: InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(CCCC1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O
CACTVS 3.385C[C]1(O)CCC[CH]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C(F)F
OpenEye OEToolkits 2.0.7C[C@]1(CCC[C@H]1N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C(F)F)O
CACTVS 3.385C[C@@]1(O)CCC[C@H]1N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C(F)F
ACDLabs 12.01c2nc(NC1CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(C)O)=O)C(F)F
Name:6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL: CHEMBL4446357
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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