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BioLiP

PDB CCD ID: WVY
Number of entries in BioLiP: 1
Chemical formula: C17 H19 N3 O3
InChI: InChI=1S/C17H19N3O3/c21-16(23-12-14-3-1-8-18-17(14)22)11-13-4-6-15(7-5-13)20-10-2-9-19-20/h2,4-7,9-10,14H,1,3,8,11-12H2,(H,18,22)/t14-/m0/s1
InChIKey: BBSKBVDQKLCENN-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnn(c1)c2ccc(cc2)CC(=O)OC[C@@H]3CCCNC3=O
CACTVS 3.385O=C(Cc1ccc(cc1)n2cccn2)OC[C@@H]3CCCNC3=O
ACDLabs 12.01c3nn(c2ccc(CC(OCC1C(NCCC1)=O)=O)cc2)cc3
CACTVS 3.385O=C(Cc1ccc(cc1)n2cccn2)OC[CH]3CCCNC3=O
OpenEye OEToolkits 2.0.7c1cnn(c1)c2ccc(cc2)CC(=O)OCC3CCCNC3=O
Name:[(3S)-2-oxopiperidin-3-yl]methyl [4-(1H-pyrazol-1-yl)phenyl]acetate
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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