Chemical Components in the PDB

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9HL : Summary

Code

9HL

One-letter code

X

Molecule name

N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine

Synonyms

2-(2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)-N-(2-(3-FLUOROPHENYL)CYCLOPROPYLMETHYL)ETHAN-1-AMINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl}-2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethanamine
OpenEye OEToolkits 1.7.6 N-[[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methyl]-2-(2-imidazol-1-ylpyrimidin-4-yl)ethanamine

Formula

C19 H20 F N5

Formal charge

0

Molecular weight

337.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)C2CC2CNCCc3nc(ncc3)n4ccnc4
SMILES CACTVS 3.385 Fc1cccc(c1)[CH]2C[CH]2CNCCc3ccnc(n3)n4ccnc4
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)C2CC2CNCCc3ccnc(n3)n4ccnc4
Canonical SMILES CACTVS 3.385 Fc1cccc(c1)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)[C@@H]2C[C@H]2CNCCc3ccnc(n3)n4ccnc4

IUPAC InChI

InChI=1S/C19H20FN5/c20-16-3-1-2-14(10-16)18-11-15(18)12-21-6-4-17-5-7-23-19(24-17)25-9-8-22-13-25/h1-3,5,7-10,13,15,18,21H,4,6,11-12H2/t15-,18-/m0/s1

IUPAC InChI key

GLFSJKKKONEYJI-YJBOKZPZSA-N
9HL

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned