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BioLiP

PDB CCD ID: V9T
Number of entries in BioLiP: 1
Chemical formula: C28 H38 N6 O3
InChI: InChI=1S/C28H38N6O3/c1-29-23-13-24(32-18-31-23)33-11-3-10-28(37,17-33)15-30-26(36)21-7-4-19(12-22(21)35)14-34-16-27(8-2-9-27)25(34)20-5-6-20/h4,7,12-13,18,20,25,35,37H,2-3,5-6,8-11,14-17H2,1H3,(H,30,36)(H,29,31,32)/t25-,28+/m0/s1
InChIKey: JWBZACHWPMPYIU-LBNVMWSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(ncn1)N2CCCC(C2)(CNC(=O)c3ccc(cc3O)CN4CC5(C4C6CC6)CCC5)O
OpenEye OEToolkits 2.0.7CNc1cc(ncn1)N2CCC[C@](C2)(CNC(=O)c3ccc(cc3O)CN4CC5([C@@H]4C6CC6)CCC5)O
CACTVS 3.385CNc1cc(ncn1)N2CCC[C@@](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[C@@H]4C6CC6)cc3O)C2
CACTVS 3.385CNc1cc(ncn1)N2CCC[C](O)(CNC(=O)c3ccc(CN4CC5(CCC5)[CH]4C6CC6)cc3O)C2
Name:4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3R)-1-[6-(methylamino)pyrimidin-4-yl]-3-oxidanyl-piperidin-3-yl]methyl]-2-oxidanyl-benzamide
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)(download the PDF file).
  • 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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