SEQ2FUN

BioLiP

PDB CCD ID: ML8
Number of entries in BioLiP: 1
Chemical formula: C21 H24 N4 O2
InChI: InChI=1S/C21H24N4O2/c1-13-17-11-18(15-7-5-6-14(10-15)12-26)20(27)25(16-8-3-4-9-16)19(17)24-21(22-2)23-13/h5-7,10-11,16,26H,3-4,8-9,12H2,1-2H3,(H,22,23,24)
InChIKey: LASGWNJRSNLLFV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2C(=Cc1c(nc(nc1C)NC)N2C3CCCC3)c4cccc(c4)CO
OpenEye OEToolkits 1.7.0Cc1c2c(nc(n1)NC)N(C(=O)C(=C2)c3cccc(c3)CO)C4CCCC4
CACTVS 3.370CNc1nc(C)c2C=C(C(=O)N(C3CCCC3)c2n1)c4cccc(CO)c4
Name:8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBL: CHEMBL1234353
ZINC: ZINC000058650484
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).