Chemical Components in the PDB

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RP8 : Summary

Code

RP8

One-letter code

X

Molecule name

5-(aminomethyl)quinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(aminomethyl)quinolin-2-amine
OpenEye OEToolkits 1.7.6 5-(aminomethyl)quinolin-2-amine

Formula

C10 H11 N3

Formal charge

0

Molecular weight

173.214 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(ccc2c(cccc12)CN)N
SMILES CACTVS 3.385 NCc1cccc2nc(N)ccc12
SMILES OpenEye OEToolkits 1.7.6 c1cc(c2ccc(nc2c1)N)CN
Canonical SMILES CACTVS 3.385 NCc1cccc2nc(N)ccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c2ccc(nc2c1)N)CN

IUPAC InChI

InChI=1S/C10H11N3/c11-6-7-2-1-3-9-8(7)4-5-10(12)13-9/h1-5H,6,11H2,(H2,12,13)

IUPAC InChI key

FRAGPLZAQYPMFF-UHFFFAOYSA-N

Is part of

XJ8
RP8

wwPDB Information

Atom count

24 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-02-26

Last modified at

2015-02-06

Status

Released

Obsoleted

Not Assigned