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BioLiP

PDB CCD ID: 6GN
Number of entries in BioLiP: 2
Chemical formula: C33 H45 N5 O7 S2
InChI: InChI=1S/C33H43N5O7S2/c34-14-20-44-22-23-45-21-16-36-32(40)12-11-31(39)35-15-5-17-37-19-13-26(27-7-1-2-8-28(27)37)25-33-38(18-6-24-47(41,42)43)29-9-3-4-10-30(29)46-33/h1-4,7-10,13,19H,5-6,11-12,14-18,20-25,34H2,(H-2,35,36,39,40,41,42,43)/p+2
InChIKey: WTDQEZATLRLHFH-UHFFFAOYSA-P
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(cc[n+]2CCCNC(=O)CCC(=O)NCCOCCOCCN)Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O
ACDLabs 12.01C(N)COCCOCCNC(=O)CCC(NCCC[n+]3ccc(Cc2[n+](c1c(cccc1)s2)CCCS(O)(=O)=O)c4c3cccc4)=O
CACTVS 3.385NCCOCCOCCNC(=O)CCC(=O)NCCC[n+]1ccc(Cc2sc3ccccc3[n+]2CCC[S](O)(=O)=O)c4ccccc14
Name:1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
ZINC: ZINC000584904906
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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