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BioLiP Library

PDB CCD ID: XOV
Number of entries in BioLiP: 2
Chemical formula: C19 H22 Cl F N2 O4
InChI: InChI=1S/C19H22ClFN2O4/c20-15-7-14(21)1-2-16(15)26-10-12-3-5-23(6-4-12)17(24)13-8-19(9-13)11-27-18(25)22-19/h1-2,7,12-13H,3-6,8-11H2,(H,22,25)/t13-,19+
InChIKey: ZXSYTHGPTJFVMM-XVDXERDNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3)COC(=O)N4
ACDLabs 12.01c1(ccc(cc1Cl)F)OCC4CCN(C(C3CC2(COC(=O)N2)C3)=O)CC4
CACTVS 3.385Fc1ccc(OC[C@H]2CCN(CC2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)c(Cl)c1
CACTVS 3.385Fc1ccc(OC[CH]2CCN(CC2)C(=O)[CH]3C[C]4(COC(=O)N4)C3)c(Cl)c1
Name:(2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
ChEMBL: CHEMBL4870918
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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