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BioLiP

PDB CCD ID: 698
Number of entries in BioLiP: 2
Chemical formula: C24 H30 N2 O5 S
InChI: InChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1
InChIKey: SWYJAQWTBADJTB-RHGYRFJNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C(=O)O)C(=O)O
CACTVS 3.341CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C3CC(N(C(=O)c1ccc(cc1)C(C)(C)C)C3c2nccs2)(C(=O)O)CC(C)C
Name:(2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
ChEMBL: CHEMBL221046
DrugBank: DB07199
ZINC: ZINC000016052234
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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