Chemical Components in the PDB

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OT4 : Summary

Code

OT4

One-letter code

X

Molecule name

7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
OpenEye OEToolkits 2.0.7 7-[3-(2-azanylethyl)phenyl]-4-methyl-quinolin-2-amine

Formula

C18 H19 N3

Formal charge

0

Molecular weight

277.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCCc1cccc(c1)c2cc3c(cc2)c(cc(N)n3)C
SMILES CACTVS 3.385 Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)N
Canonical SMILES CACTVS 3.385 Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)N

IUPAC InChI

InChI=1S/C18H19N3/c1-12-9-18(20)21-17-11-15(5-6-16(12)17)14-4-2-3-13(10-14)7-8-19/h2-6,9-11H,7-8,19H2,1H3,(H2,20,21)

IUPAC InChI key

KEWLPOCHRHJHLA-UHFFFAOYSA-N
OT4

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-03

Last modified at

2020-04-24

Status

Released

Obsoleted

Not Assigned