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BioLiP

PDB CCD ID: IGQ
Number of entries in BioLiP: 3
Chemical formula: C16 H16 N2 O2
InChI: InChI=1S/C16H16N2O2/c19-16(13-9-10-5-1-2-6-11(10)13)17-15-12-7-3-4-8-14(12)20-18-15/h1-2,5-6,13H,3-4,7-9H2,(H,17,18,19)/t13-/m1/s1
InChIKey: TVCMRADHQQGKOS-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C[C@H]2C(=O)Nc3c4c(on3)CCCC4
CACTVS 3.385O=C(Nc1noc2CCCCc12)[C@@H]3Cc4ccccc34
CACTVS 3.385O=C(Nc1noc2CCCCc12)[CH]3Cc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC2C(=O)Nc3c4c(on3)CCCC4
Name:(7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
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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