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BioLiP

PDB CCD ID: H17
Number of entries in BioLiP: 1
Chemical formula: C21 H21 Cl N2 O2
InChI: InChI=1S/C21H21ClN2O2/c1-2-21(26)24-11-5-10-19(24)16-7-3-6-15(12-16)13-20(25)23-18-9-4-8-17(22)14-18/h2-4,6-9,12,14,19H,1,5,10-11,13H2,(H,23,25)/t19-/m1/s1
InChIKey: HVSHMSOMUBRQOZ-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C(Cc2cccc(C1CCCN1C(=O)[C@H]=C)c2)=O)c3cccc(c3)Cl
CACTVS 3.385Clc1cccc(NC(=O)Cc2cccc(c2)[C@H]3CCCN3C(=O)C=C)c1
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCCC1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCC[C@@H]1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl
CACTVS 3.385Clc1cccc(NC(=O)Cc2cccc(c2)[CH]3CCCN3C(=O)C=C)c1
Name:2-{3-[(2R)-1-acryloylpyrrolidin-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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