Chemical Components in the PDB

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CU9 : Summary

Code

CU9

One-letter code

X

Molecule name

6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium

Systematic names

ProgramVersionName
ACDLabs 12.01 6,6',7',12'-tetramethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium

Formula

C40 H48 N2 O6

Formal charge

2

Molecular weight

652.819 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c7ccc5cc7Oc1cc2c(cc1OC)CC[N+](C2Cc6ccc(Oc3c4c(cc(OC)c3OC)CC[N+](C)(C)C4C5)cc6)(C)C)C
SMILES CACTVS 3.370 COc1ccc2C[CH]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[CH]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5
SMILES OpenEye OEToolkits 1.7.0 C[N+]1(CCc2cc(c3cc2C1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+](C6Cc7ccc(c(c7)O3)OC)(C)C)OC)C
Canonical SMILES CACTVS 3.370 COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc5ccc(C[C@H]6c7cc(Oc1c2)c(OC)cc7CC[N+]6(C)C)cc5
Canonical SMILES OpenEye OEToolkits 1.7.0 C[N+]1(CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5OC)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)OC)(C)C)OC)C

IUPAC InChI

InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1

IUPAC InChI key

JFXBEKISTKFVAB-AJQTZOPKSA-N
CU9

wwPDB Information

Atom count

96 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned