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BioLiP

PDB CCD ID: ZRZ
Number of entries in BioLiP: 9
Chemical formula: C16 H19 N O4
InChI: InChI=1S/C16H19NO4/c18-14(12-4-3-5-13(10-12)15(19)20)17-8-9-21-16(11-17)6-1-2-7-16/h3-5,10H,1-2,6-9,11H2,(H,19,20)
InChIKey: WRSNGBAODXMMQK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1cccc(c1)C(=O)N2CCOC3(CCCC3)C2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)C(=O)N2CCOC3(C2)CCCC3
ACDLabs 12.01O=C(O)c1cccc(c1)C(=O)N1CC2(CCCC2)OCC1
Name:3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid
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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