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BioLiP

PDB CCD ID: ZOE
Number of entries in BioLiP: 5
Chemical formula: C16 H27 N3 O5 S
InChI: InChI=1S/C16H27N3O5S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-25(12)24)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-,25-/m0/s1
InChIKey: WVGTVVXHODUEJR-XNCOPMLMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCCCNC(=O)CCCC[CH]1[CH]2NC(=O)N[CH]2C[S]1=O
OpenEye OEToolkits 1.7.6C1[C@H]2[C@@H]([C@@H]([S@]1=O)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
CACTVS 3.385OC(=O)CCCCCNC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@]1=O
OpenEye OEToolkits 1.7.6C1C2C(C(S1=O)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2
ACDLabs 12.01O=S2C(C1NC(=O)NC1C2)CCCCC(=O)NCCCCCC(=O)O
Name:6-({5-[(3aS,4S,5S,6aR)-5-oxido-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
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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