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BioLiP

PDB CCD ID: UKZ
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl N2 O3
InChI: InChI=1S/C21H23ClN2O3/c1-3-6-18(20(26)13-7-4-9-16(22)12(13)2)24-21(27)14-8-5-10-17-15(14)11-19(25)23-17/h4-5,7-10,18,20,26H,3,6,11H2,1-2H3,(H,23,25)(H,24,27)/t18-,20+/m1/s1
InChIKey: MQQHOEONXLJMLA-QUCCMNQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@@H](NC(=O)c1cccc2NC(=O)Cc12)[C@@H](O)c3cccc(Cl)c3C
OpenEye OEToolkits 2.0.7CCC[C@H]([C@H](c1cccc(c1C)Cl)O)NC(=O)c2cccc3c2CC(=O)N3
OpenEye OEToolkits 2.0.7CCCC(C(c1cccc(c1C)Cl)O)NC(=O)c2cccc3c2CC(=O)N3
CACTVS 3.385CCC[CH](NC(=O)c1cccc2NC(=O)Cc12)[CH](O)c3cccc(Cl)c3C
Name:N-((1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl)-2-oxoindoline-4-carboxamide;
~{N}-[(1~{S},2~{R})-1-(3-chloranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide;
N-[(1S,2R)-1-(3-chloranyl-2-methyl-phenyl)-1-oxidanyl-pentan-2-yl]-2-oxidanylidene-1,3-dihydroindole-4-carboxamide
ChEMBL: CHEMBL4875583
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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