Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RGM : Summary

Code

RGM

One-letter code

X

Molecule name

(3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3aS,8S,9aS)-2-acetyl-10-methyl-2,3,6,8,9,9a-hexahydro-3a,8-epiminocyclohepta[1,2-c:4,5-c']dipyrrol-4(1H)-one

Formula

C14 H17 N3 O2

Formal charge

0

Molecular weight

259.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(=O)C43C(CC(c2cncc12)N3C)CN(C(C)=O)C4
SMILES CACTVS 3.385 CN1[CH]2C[CH]3CN(C[C]13C(=O)c4c[nH]cc24)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CC2CC3c4c[nH]cc4C(=O)C2(C1)N3C
Canonical SMILES CACTVS 3.385 CN1[C@H]2C[C@H]3CN(C[C@@]13C(=O)c4c[nH]cc24)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1C[C@@H]2C[C@H]3c4c[nH]cc4C(=O)[C@]2(C1)N3C

IUPAC InChI

InChI=1S/C14H17N3O2/c1-8(18)17-6-9-3-12-10-4-15-5-11(10)13(19)14(9,7-17)16(12)2/h4-5,9,12,15H,3,6-7H2,1-2H3/t9-,12-,14+/m0/s1

IUPAC InChI key

CPZLROCUKBXZER-DUFXMDAXSA-N
RGM

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-12

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned