Chemical Components in the PDB

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AJN : Summary

Code

AJN

One-letter code

X

Molecule name

Ajmalicine

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (19alpha)-19-methyl-16,17-didehydro-18-oxayohimban-16-carboxylate

Formula

C21 H24 N2 O3

Formal charge

0

Molecular weight

352.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C4=COC(C5CN3CCc1c(nc2ccccc12)C3CC45)C
SMILES CACTVS 3.385 COC(=O)C1=CO[CH](C)[CH]2CN3CCc4c([nH]c5ccccc45)[CH]3C[CH]12
SMILES OpenEye OEToolkits 1.9.2 CC1C2CN3CCc4c5ccccc5[nH]c4C3CC2C(=CO1)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]1[C@H]2CN3CCc4c5ccccc5[nH]c4[C@@H]3C[C@@H]2C(=CO1)C(=O)OC

IUPAC InChI

InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1

IUPAC InChI key

GRTOGORTSDXSFK-XJTZBENFSA-N
AJN

wwPDB Information

Atom count

50 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-15

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned