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BioLiP

PDB CCD ID: 4F2
Number of entries in BioLiP: 1
Chemical formula: C22 H32 N6 O2
InChI: InChI=1S/C22H32N6O2/c1-14(2)24-22(30)26-17-10-8-16(9-11-17)25-21-23-13-15-7-12-19(29)28(20(15)27-21)18-5-3-4-6-18/h7,12-14,16-18H,3-6,8-11H2,1-2H3,(H,23,25,27)(H2,24,26,30)/t16-,17-
InChIKey: QJPUIIKZKMYPSK-QAQDUYKDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)NC(=O)NC1CCC(CC1)Nc2ncc3c(n2)N(C(=O)C=C3)C4CCCC4
CACTVS 3.385CC(C)NC(=O)N[CH]1CC[CH](CC1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2
CACTVS 3.385CC(C)NC(=O)N[C@H]1CC[C@@H](CC1)Nc2ncc3C=CC(=O)N(C4CCCC4)c3n2
ACDLabs 12.01C1CC(CCC1Nc4nc3c(C=CC(=O)N3C2CCCC2)cn4)NC(NC(C)C)=O
Name:1-{trans-4-[(8-cyclopentyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl}-3-propan-2-ylurea
ChEMBL: CHEMBL3577877
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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