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BioLiP

PDB CCD ID: H5D
Number of entries in BioLiP: 1
Chemical formula: C20 H21 Cl N2 O2
InChI: InChI=1S/C20H21ClN2O2/c1-14(24)23-10-4-9-19(23)16-6-2-5-15(11-16)12-20(25)22-18-8-3-7-17(21)13-18/h2-3,5-8,11,13,19H,4,9-10,12H2,1H3,(H,22,25)/t19-/m0/s1
InChIKey: VRSVKGOGNLDSRR-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(c1cccc(c1)Cl)C(Cc3cc(C2CCCN2C(=O)C)ccc3)=O
CACTVS 3.385CC(=O)N1CCC[C@H]1c2cccc(CC(=O)Nc3cccc(Cl)c3)c2
OpenEye OEToolkits 2.0.6CC(=O)N1CCC[C@H]1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl
CACTVS 3.385CC(=O)N1CCC[CH]1c2cccc(CC(=O)Nc3cccc(Cl)c3)c2
OpenEye OEToolkits 2.0.6CC(=O)N1CCCC1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl
Name:2-{3-[(2S)-1-acetylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide
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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