Chemical Components in the PDB

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HRM : Summary

Code

HRM

One-letter code

X

Molecule name

7-METHOXY-1-METHYL-9H-BETA-CARBOLINE

Synonyms

7-METHOXY-1-METHYL-9H-PYRIDO[3,4-B]INDOL
HARMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 7-methoxy-1-methyl-9H-beta-carboline
OpenEye OEToolkits 1.5.0 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole

Formula

C13 H12 N2 O

Formal charge

0

Molecular weight

212.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n3ccc2c1c(cc(OC)cc1)nc2c3C
SMILES CACTVS 3.341 COc1ccc2c([nH]c3c(C)nccc23)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC
Canonical SMILES CACTVS 3.341 COc1ccc2c([nH]c3c(C)nccc23)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC

IUPAC InChI

InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3

IUPAC InChI key

BXNJHAXVSOCGBA-UHFFFAOYSA-N
HRM

wwPDB Information

Atom count

28 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-07-25

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned