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BioLiP

PDB CCD ID: 6VR
Number of entries in BioLiP: 2
Chemical formula: C23 H35 N5 O2
InChI: InChI=1S/C23H35N5O2/c1-16(2)15-28(17-8-6-10-24-12-17)21(29)19-14-26-22(23(3,4)5)27-20(19)25-13-18-9-7-11-30-18/h7,9,11,14,16-17,24H,6,8,10,12-13,15H2,1-5H3,(H,25,26,27)/t17-/m0/s1
InChIKey: RRLGPXVRIYOXIU-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CN([CH]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C
CACTVS 3.385CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3occc3)C(C)(C)C
OpenEye OEToolkits 2.0.5CC(C)CN(C1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C(C)(C)C
OpenEye OEToolkits 2.0.5CC(C)CN([C@H]1CCCNC1)C(=O)c2cnc(nc2NCc3ccco3)C(C)(C)C
Name:2-~{tert}-butyl-4-(furan-2-ylmethylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S})-piperidin-3-yl]pyrimidine-5-carboxamide
ChEMBL: CHEMBL3961799
ZINC: ZINC000168217890
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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