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BioLiP Library

PDB CCD ID: D5G
Number of entries in BioLiP: 0
Chemical formula: C17 H25 N3 O3 S
InChI: InChI=1S/C17H25N3O3S/c1-11(2)8-14(16(22)18-13-9-15(21)23-10-13)20-17(24)19-12-6-4-3-5-7-12/h3-7,11,13-15,21H,8-10H2,1-2H3,(H,18,22)(H2,19,20,24)/t13-,14-,15-/m0/s1
InChIKey: DBPWWBMTZYJGGV-KKUMJFAQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](NC(=S)Nc1ccccc1)C(=O)N[C@@H]2CO[C@H](O)C2
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NC1CC(OC1)O)NC(=S)Nc2ccccc2
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)N[C@H]1C[C@H](OC1)O)NC(=S)Nc2ccccc2
ACDLabs 10.04O=C(NC1COC(O)C1)C(NC(=S)Nc2ccccc2)CC(C)C
CACTVS 3.341CC(C)C[CH](NC(=S)Nc1ccccc1)C(=O)N[CH]2CO[CH](O)C2
Name:(2S)-4-METHYL-2-(3-PHENYLTHIOUREIDO)-N-((3S)-TETRAHYDRO-2-HYDROXY-3-FURANYL)PENTANAMIDE;
SNJ-1715
DrugBank: DB07627
ZINC: ZINC000038475962
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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