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BioLiP Library

PDB CCD ID: 6B2
Number of entries in BioLiP: 2
Chemical formula: C26 H30 Cl N3 O4 S
InChI: InChI=1S/C26H30ClN3O4S/c1-16(2)15-35(33,34)28-22-11-12-24(31)30(26(22)18-5-7-19(27)8-6-18)20-9-10-21-17(3)13-25(32)29(4)23(21)14-20/h5-10,13-14,16,22,26,28H,11-12,15H2,1-4H3/t22-,26+/m0/s1
InChIKey: LVDRREOUMKACNJ-BKMJKUGQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[S](=O)(=O)N[C@H]1CCC(=O)N([C@@H]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C
CACTVS 3.385CC(C)C[S](=O)(=O)N[CH]1CCC(=O)N([CH]1c2ccc(Cl)cc2)c3ccc4C(=CC(=O)N(C)c4c3)C
OpenEye OEToolkits 2.0.4CC1=CC(=O)N(c2c1ccc(c2)N3C(C(CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C
OpenEye OEToolkits 2.0.4CC1=CC(=O)N(c2c1ccc(c2)N3[C@@H]([C@H](CCC3=O)NS(=O)(=O)CC(C)C)c4ccc(cc4)Cl)C
ACDLabs 12.01CC1=CC(=O)N(C)c2c1ccc(c2)N3C(=O)CCC(C3c4ccc(Cl)cc4)NS(=O)(=O)CC(C)C
Name:N-[(2R,3S)-2-(4-chlorophenyl)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxopiperidin-3-yl]-2-methylpropane-1-sulfonamide
ChEMBL: CHEMBL3753082
ZINC: ZINC000514251193
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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