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BioLiP

PDB CCD ID: JRW
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N2 O2
InChI: InChI=1S/C19H26N2O2/c1-12(2)18-11-19(23,21(17(18)22)15-5-4-6-15)16-8-7-13(3)9-14(16)10-20-18/h7-9,12,15,20,23H,4-6,10-11H2,1-3H3/t18-,19-/m0/s1
InChIKey: HABACEYDTYGRSK-OALUTQOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)CNC3(CC2(N(C3=O)C4CCC4)O)C(C)C
CACTVS 3.385CC(C)[C@@]12C[C@@](O)(N(C3CCC3)C1=O)c4ccc(C)cc4CN2
CACTVS 3.385CC(C)[C]12C[C](O)(N(C3CCC3)C1=O)c4ccc(C)cc4CN2
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)CN[C@@]3(C[C@]2(N(C3=O)C4CCC4)O)C(C)C
Name:(1~{S},10~{S})-12-cyclobutyl-5-methyl-1-oxidanyl-10-propan-2-yl-9,12-diazatricyclo[8.2.1.0^{2,7}]trideca-2(7),3,5-trien-11-one
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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