Chemical Components in the PDB

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85O : Summary

Code

85O

One-letter code

X

Molecule name

12-methoxy-Nb-methylvoachalotine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,19E)-16-(hydroxymethyl)-12,17-dimethoxy-1,4-dimethyl-17-oxosarpagan-4-ium

Formula

C24 H31 N2 O4

Formal charge

1

Molecular weight

411.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C1(CO)C2Cc3c(C4CC1C(=C\C)/C[N+]24C)n(C)c1c(OC)cccc31
SMILES CACTVS 3.385 COC(=O)[C]1(CO)[CH]2C[CH]3c4n(C)c5c(OC)cccc5c4C[CH]1[N+]3(C)CC2=CC
SMILES OpenEye OEToolkits 2.0.7 CC=C1C[N+]2(C3Cc4c5cccc(c5n(c4C2CC1C3(CO)C(=O)OC)C)OC)C
Canonical SMILES CACTVS 3.385 COC(=O)[C@]1(CO)[C@H]2C[C@H]3c4n(C)c5c(OC)cccc5c4C[C@@H]1[N@@+]3(C)C\C2=C\C
Canonical SMILES OpenEye OEToolkits 2.0.7 C/C=C\1/C[N@@+]2([C@H]3Cc4c5cccc(c5n(c4[C@@H]2C[C@@H]1[C@@]3(CO)C(=O)OC)C)OC)C

IUPAC InChI

InChI=1S/C24H31N2O4/c1-6-14-12-26(3)18-11-17(14)24(13-27,23(28)30-5)20(26)10-16-15-8-7-9-19(29-4)22(15)25(2)21(16)18/h6-9,17-18,20,27H,10-13H2,1-5H3/q+1/b14-6-/t17-,18-,20-,24+,26-/m0/s1

IUPAC InChI key

LXYOQAOPFZZHKS-ROHZQTCMSA-N
85O

wwPDB Information

Atom count

61 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-06

Last modified at

2022-11-04

Status

Released

Obsoleted

Not Assigned