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BioLiP

PDB CCD ID: 642
Number of entries in BioLiP: 1
Chemical formula: C29 H24 N2 O4
InChI: InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
InChIKey: BFZXMIUWGSTUAL-ZSOKXDGFSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C5NC(c4ccc(OCc2c3ccccc3nc(c1ccccc1)c2)cc4)CC56C(C(=O)O)C6
CACTVS 3.341OC(=O)[C@H]1C[C@@]12C[C@H](NC2=O)c3ccc(OCc4cc(nc5ccccc45)c6ccccc6)cc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)[C@@H]5C[C@@]6(C[C@@H]6C(=O)O)C(=O)N5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)C5CC6(CC6C(=O)O)C(=O)N5
CACTVS 3.341OC(=O)[CH]1C[C]12C[CH](NC2=O)c3ccc(OCc4cc(nc5ccccc45)c6ccccc6)cc3
Name:(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
DrugBank: DB07189
ZINC: ZINC000040891582
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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