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BioLiP

PDB CCD ID: VLR
Number of entries in BioLiP: 0
Chemical formula: C45 H55 N6 O7 S2
InChI: InChI=1S/C45H54N6O7S2/c1-50-20-17-33(35-27-32(13-16-37(35)50)31-11-14-34(55-2)15-12-31)28-43-51(38-7-3-4-8-39(38)60-43)29-42(53)47-19-22-57-24-26-58-25-23-56-21-18-46-41(52)10-6-5-9-40-44-36(30-59-40)48-45(54)49-44/h3-4,7-8,11-17,20,27-28,36,40,44H,5-6,9-10,18-19,21-26,29-30H2,1-2H3,(H3-,46,47,48,49,52,53,54)/p+1/t36-,40-,44+/m1/s1
InChIKey: WHIFPTXUSZXQNM-FPNRCKICSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2ccc3N(C)C=CC(=C/c4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]6SC[C@H]7NC(=O)N[C@H]67)\c3c2
OpenEye OEToolkits 2.0.7CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7)OC
OpenEye OEToolkits 2.0.7CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]4[C@@H]5[C@@H](CS4)NC(=O)N5)c6c1ccc(c6)c7ccc(cc7)OC
ACDLabs 12.01O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3\C=CN(C)c4ccc(cc43)c3ccc(OC)cc3)SCC2N1
CACTVS 3.385COc1ccc(cc1)c2ccc3N(C)C=CC(=Cc4sc5ccccc5[n+]4CC(=O)NCCOCCOCCOCCNC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)c3c2
Name:3-{2,16-dioxo-20-[(3aS,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-2-{(E)-[6-(4-methoxyphenyl)-1-methylquinolin-4(1H)-ylidene]methyl}-1,3-benzothiazol-3-ium
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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