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BioLiP

PDB CCD ID: 20Q
Number of entries in BioLiP: 1
Chemical formula: C22 H22 Cl2 N2 O2
InChI: InChI=1S/C22H22Cl2N2O2/c1-14(27)26-9-3-5-16(13-26)22(12-15-4-2-6-17(23)10-15)19-8-7-18(24)11-20(19)25-21(22)28/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,25,28)/t16-,22-/m0/s1
InChIKey: RIBYLXUNNWIWJK-AOMKIAJQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N1CCCC(C1)C2(c3ccc(cc3NC2=O)Cl)Cc4cccc(c4)Cl
OpenEye OEToolkits 1.7.6CC(=O)N1CCC[C@@H](C1)[C@]2(c3ccc(cc3NC2=O)Cl)Cc4cccc(c4)Cl
CACTVS 3.385CC(=O)N1CCC[CH](C1)[C]2(Cc3cccc(Cl)c3)C(=O)Nc4cc(Cl)ccc24
CACTVS 3.385CC(=O)N1CCC[C@@H](C1)[C@]2(Cc3cccc(Cl)c3)C(=O)Nc4cc(Cl)ccc24
ACDLabs 12.01O=C(N4CCCC(C2(c1ccc(Cl)cc1NC2=O)Cc3cccc(Cl)c3)C4)C
Name:(3S)-3-[(3R)-1-acetylpiperidin-3-yl]-6-chloro-3-(3-chlorobenzyl)-1,3-dihydro-2H-indol-2-one
ZINC: ZINC000098208073
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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