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BioLiP

PDB CCD ID: 0M6
Number of entries in BioLiP: 1
Chemical formula: C17 H27 N3 O3 S
InChI: InChI=1S/C17H27N3O3S/c1-12(2)10-15(16(23)18-14(11-22)8-9-21)20-17(24)19-13-6-4-3-5-7-13/h3-7,12,14-15,21-22H,8-11H2,1-2H3,(H,18,23)(H2,19,20,24)/t14-,15-/m0/s1
InChIKey: OXLJDYBAHYSQNA-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@@H](CCO)CO)NC(=S)Nc1ccccc1
ACDLabs 12.01S=C(Nc1ccccc1)NC(C(=O)NC(CCO)CO)CC(C)C
CACTVS 3.370CC(C)C[CH](NC(=S)Nc1ccccc1)C(=O)N[CH](CO)CCO
CACTVS 3.370CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@H](CO)CCO
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(CCO)CO)NC(=S)Nc1ccccc1
Name:N-[(2S)-1,4-dihydroxybutan-2-yl]-N~2~-(phenylcarbamothioyl)-L-leucinamide;
SNJ-1715, bound form
ZINC: ZINC000024805099
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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