SEQ2FUN

BioLiP

PDB CCD ID: TUB
Number of entries in BioLiP: 2
Chemical formula: C37 H41 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+1/t28-,29-/m0/s1
InChIKey: JFJZZMVDLULRGK-VMPREFPWSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[N@]1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@H]6Cc7ccc(c(c7)O3)O)(C)C)OC
CACTVS 3.370COc1cc2CC[N+](C)(C)[C@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4
OpenEye OEToolkits 1.7.0CN1CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+](C6Cc7ccc(c(c7)O3)O)(C)C)OC
ACDLabs 12.01Oc7ccc5cc7Oc1cc2c(cc1OC)CCN(C2Cc6ccc(Oc3c4c(cc(OC)c3O)CC[N+](C)(C)C4C5)cc6)C
CACTVS 3.370COc1cc2CC[N+](C)(C)[CH]3Cc4ccc(O)c(Oc5cc6[CH](Cc7ccc(Oc(c1O)c23)cc7)N(C)CCc6cc5OC)c4
Name:(1beta,1'alpha)-7',12'-dihydroxy-6,6'-dimethoxy-2,2',2'-trimethyltubocuraran-2'-ium;
d-tubocurarine
ZINC: ZINC000014953567
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).