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BioLiP

PDB CCD ID: XP7
Number of entries in BioLiP: 2
Chemical formula: C19 H24 Cl F N2 O3
InChI: InChI=1S/C19H24ClFN2O3/c20-16-11-14(21)1-4-17(16)26-12-13-7-9-23(10-8-13)19(25)6-3-15-2-5-18(24)22-15/h1,4,11,13,15H,2-3,5-10,12H2,(H,22,24)/t15-/m0/s1
InChIKey: AKWBGFHQJGRBNZ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3
CACTVS 3.385Fc1ccc(OCC2CCN(CC2)C(=O)CC[CH]3CCC(=O)N3)c(Cl)c1
OpenEye OEToolkits 2.0.7c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)CCC3CCC(=O)N3
CACTVS 3.385Fc1ccc(OCC2CCN(CC2)C(=O)CC[C@@H]3CCC(=O)N3)c(Cl)c1
ACDLabs 12.01c3(OCC2CCN(C(=O)CCC1CCC(N1)=O)CC2)c(Cl)cc(cc3)F
Name:(5S)-5-(3-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidin-1-yl}-3-oxopropyl)pyrrolidin-2-one
ChEMBL: CHEMBL4867695
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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