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BioLiP

PDB CCD ID: TQS
Number of entries in BioLiP: 1
Chemical formula: C12 H17 N3 O2
InChI: InChI=1S/C12H17N3O2/c1-6-9-10(17-14-6)8-3-7-4-13-5-12(7,11(9)16)15(8)2/h7-8,11,13,16H,3-5H2,1-2H3/t7-,8+,11+,12-/m0/s1
InChIKey: ORUIQGBPSJFGIC-MDSNHJATSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C
OpenEye OEToolkits 2.0.7Cc1c2c(on1)[C@H]3C[C@H]4CNC[C@]4([C@@H]2O)N3C
OpenEye OEToolkits 2.0.7Cc1c2c(on1)C3CC4CNCC4(C2O)N3C
CACTVS 3.385CN1[C@@H]2C[C@H]3CNC[C@]13[C@H](O)c4c(C)noc24
CACTVS 3.385CN1[CH]2C[CH]3CNC[C]13[CH](O)c4c(C)noc24
Name:(4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
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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