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BioLiP

PDB CCD ID: DV5
Number of entries in BioLiP: 4
Chemical formula: C21 H26 N4 O3 S2
InChI: InChI=1S/C21H26N4O3S2/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1
InChIKey: WHYNNQMYHZONCV-VHSSKADRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC(C)=O)C(=S)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=S)C(C)NC(=O)C)O
CACTVS 3.385C[C@H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=S)[C@H](C)NC(=O)C)O
Name:(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
ChEMBL: CHEMBL4228750
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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