SEQ2FUN

BioLiP

PDB CCD ID: RO6
Number of entries in BioLiP: 1
Chemical formula: C18 H20 Cl N5 O2
InChI: InChI=1S/C18H20ClN5O2/c19-14-3-1-2-4-15(14)24-10-11-9-20-17(22-16(11)23-18(24)26)21-12-5-7-13(25)8-6-12/h1-4,9,12-13,25H,5-8,10H2,(H2,20,21,22,23,26)/t12-,13-
InChIKey: NSHBSERFNQQOCC-JOCQHMNTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O[C@@H]1CC[C@H](CC1)Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl
ACDLabs 10.04Clc1ccccc1N3C(=O)Nc2nc(ncc2C3)NC4CCC(O)CC4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)N2Cc3cnc(nc3NC2=O)NC4CCC(CC4)O)Cl
CACTVS 3.341O[CH]1CC[CH](CC1)Nc2ncc3CN(C(=O)Nc3n2)c4ccccc4Cl
Name:3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
ChEMBL: CHEMBL1235713
ZINC: ZINC000149960964
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).