Chemical Components in the PDB

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K9L : Summary

Code

K9L

One-letter code

X

Molecule name

(1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
OpenEye OEToolkits 1.7.6 (1S,2S)-2-[(3-fluorophenyl)methyl]-N-[2-(2-imidazol-1-ylpyrimidin-4-yl)ethyl]cyclopropan-1-amine

Formula

C19 H20 F N5

Formal charge

0

Molecular weight

337.394 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccnc3
SMILES CACTVS 3.385 Fc1cccc(C[CH]2C[CH]2NCCc3ccnc(n3)n4ccnc4)c1
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)CC2CC2NCCc3ccnc(n3)n4ccnc4
Canonical SMILES CACTVS 3.385 Fc1cccc(C[C@H]2C[C@@H]2NCCc3ccnc(n3)n4ccnc4)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)F)C[C@H]2C[C@@H]2NCCc3ccnc(n3)n4ccnc4

IUPAC InChI

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

IUPAC InChI key

CYEVFFVOLRMDHH-YJBOKZPZSA-N
K9L

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

2014-12-19

Status

Released

Obsoleted

Not Assigned