SEQ2FUN

BioLiP

PDB CCD ID: JRP
Number of entries in BioLiP: 2
Chemical formula: C13 H13 N O2
InChI: InChI=1S/C13H13NO2/c15-12-10-7-8-5-6-16-13(8,10)9-3-1-2-4-11(9)14-12/h1-4,8,10H,5-7H2,(H,14,15)/t8-,10+,13+/m1/s1
InChIKey: OZWFNGUWVOXWOF-DVYJOKAKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1Nc2ccccc2[C]34OCC[CH]3C[CH]14
CACTVS 3.385O=C1Nc2ccccc2[C@@]34OCC[C@@H]3C[C@@H]14
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C34C(CCO3)CC4C(=O)N2
OpenEye OEToolkits 2.0.7c1ccc2c(c1)[C@]34[C@H](CCO3)C[C@H]4C(=O)N2
Name:(1~{R},10~{R},12~{S})-15-oxa-8-azatetracyclo[8.5.0.0^{1,12}.0^{2,7}]pentadeca-2(7),3,5-trien-9-one;
(3aS,4aR,10bR)-3,3a,4,4a-tetrahydro-2H-furo[2',3':2,3]cyclobuta[1,2-c]quinolin-5(6H)-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).