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BioLiP

PDB CCD ID: Z59
Number of entries in BioLiP: 1
Chemical formula: C19 H22 N2 O4 S
InChI: InChI=1S/C19H22N2O4S/c22-16(18(24)20-12-14-8-5-11-26-14)17(23)19(25)21-10-4-9-15(21)13-6-2-1-3-7-13/h1-3,5-8,11,15-17,22-23H,4,9-10,12H2,(H,20,24)/t15-,16-,17-/m1/s1
InChIKey: IJWSOCHVNGQZGZ-BRWVUGGUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2ccccc2)C(=O)NCc3sccc3
CACTVS 3.352O[CH]([CH](O)C(=O)N1CCC[CH]1c2ccccc2)C(=O)NCc3sccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C2CCCN2C(=O)C(C(C(=O)NCc3cccs3)O)O
OpenEye OEToolkits 1.7.0c1ccc(cc1)[C@H]2CCCN2C(=O)[C@@H]([C@H](C(=O)NCc3cccs3)O)O
Name:(2R,3R)-2,3-dihydroxy-4-oxo-4-[(2R)-2-phenylpyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)butanamide
ZINC: ZINC000058650851
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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