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RE7 : Summary

Code

RE7

One-letter code

X

Molecule name

(1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-1-(4-fluorophenyl)-N-[2-(1H-pyrazol-1-yl)ethyl]ethan-1-amine
OpenEye OEToolkits 2.0.6 (1~{R})-1-(4-fluorophenyl)-~{N}-(2-pyrazol-1-ylethyl)ethanamine

Formula

C13 H16 F N3

Formal charge

0

Molecular weight

233.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1F)C(NCCn2cccn2)C
SMILES CACTVS 3.385 C[CH](NCCn1cccn1)c2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1)F)NCCn2cccn2
Canonical SMILES CACTVS 3.385 C[C@@H](NCCn1cccn1)c2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1ccc(cc1)F)NCCn2cccn2

IUPAC InChI

InChI=1S/C13H16FN3/c1-11(12-3-5-13(14)6-4-12)15-8-10-17-9-2-7-16-17/h2-7,9,11,15H,8,10H2,1H3/t11-/m1/s1

IUPAC InChI key

GDFKNYCJQSHPRK-LLVKDONJSA-N
RE7

wwPDB Information

Atom count

33 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-10

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned