Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

EVS : Summary

Code

EVS

One-letter code

X

Molecule name

16-epi-Vellosimine

Systematic names

ProgramVersionName
ACDLabs 10.04 (16S,19E)-sarpagan-17-al

Formula

C19 H20 N2 O

Formal charge

0

Molecular weight

292.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CC4C5\C(=C/C)CN3C(c2nc1ccccc1c2CC34)C5
SMILES CACTVS 3.341 CC=C1CN2[CH]3Cc4c([nH]c5ccccc45)[CH]2C[CH]1[CH]3C=O
SMILES OpenEye OEToolkits 1.5.0 CC=C1CN2C3Cc4c5ccccc5[nH]c4C2CC1C3C=O
Canonical SMILES CACTVS 3.341 C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C\C=C/1\C[N@@]2[C@H]3Cc4c5ccccc5[nH]c4[C@@H]2C[C@@H]1[C@@H]3C=O

IUPAC InChI

InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1

IUPAC InChI key

MHASSCPGKAMILD-MIOJWWSHSA-N
EVS

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned