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BioLiP

PDB CCD ID: TC9
Number of entries in BioLiP: 19
Chemical formula: C37 H42 N2 O6
InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29+/m0/s1
InChIKey: JFJZZMVDLULRGK-URLMMPGGSA-P
SMILES:
SoftwareSMILES
CACTVS 3.352COc1cc2CC[N+](C)(C)[CH]3Cc4ccc(O)c(Oc5cc6[CH](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4
OpenEye OEToolkits 1.6.1C[N@H+]1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)O)(C)C)OC
OpenEye OEToolkits 1.6.1C[NH+]1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+](C6Cc7ccc(c(c7)O3)O)(C)C)OC
CACTVS 3.352COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4
Name:D-TUBOCURARINE
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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