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BioLiP

PDB CCD ID: 6VS
Number of entries in BioLiP: 2
Chemical formula: C27 H46 N6 O4
InChI: InChI=1S/C27H46N6O4/c1-19(2)18-33(21-14-20(15-28-16-21)24(34)32-9-12-37-13-10-32)25(35)22-17-30-26(27(3,4)5)31-23(22)29-8-7-11-36-6/h17,19-21,28H,7-16,18H2,1-6H3,(H,29,30,31)/t20-,21+/m1/s1
InChIKey: ISBMTDVOSWIALV-RTWAWAEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCCNc1nc(ncc1C(=O)N(CC(C)C)[CH]2CNC[CH](C2)C(=O)N3CCOCC3)C(C)(C)C
OpenEye OEToolkits 2.0.5CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3cnc(nc3NCCCOC)C(C)(C)C
CACTVS 3.385COCCCNc1nc(ncc1C(=O)N(CC(C)C)[C@@H]2CNC[C@@H](C2)C(=O)N3CCOCC3)C(C)(C)C
OpenEye OEToolkits 2.0.5CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3cnc(nc3NCCCOC)C(C)(C)C
Name:2-~{tert}-butyl-4-(3-methoxypropylamino)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]pyrimidine-5-carboxamide
ChEMBL: CHEMBL3958809
ZINC: ZINC000043205165
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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