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BioLiP

PDB CCD ID: VHI
Number of entries in BioLiP: 4
Chemical formula: C18 H22 N2 O5 S
InChI: InChI=1S/C18H22N2O5S/c21-15(22)9-5-4-8-14-16-13(11-26-14)20(17(23)19-16)18(24)25-10-12-6-2-1-3-7-12/h1-3,6-7,13-14,16H,4-5,8-11H2,(H,19,23)(H,21,22)/t13-,14-,16-/m0/s1
InChIKey: BWNGWJMPVBQLHD-DZKIICNBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc(cc1)COC(=O)N2C3CSC(C3NC2=O)CCCCC(=O)O
OpenEye OEToolkits 1.7.2c1ccc(cc1)COC(=O)N2[C@H]3CS[C@H]([C@H]3NC2=O)CCCCC(=O)O
ACDLabs 12.01O=C(O)CCCCC2SCC3N(C(=O)OCc1ccccc1)C(=O)NC23
CACTVS 3.370OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OCc3ccccc3
CACTVS 3.370OC(=O)CCCC[CH]1SC[CH]2[CH]1NC(=O)N2C(=O)OCc3ccccc3
Name:5-{(3aS,4S,6aR)-1-[(benzyloxy)carbonyl]-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl}pentanoic acid
ZINC: ZINC000095920869
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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