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OFG : Summary

Code

OFG

One-letter code

X

Molecule name

3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine
OpenEye OEToolkits 1.9.2 3-[(1R)-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine

Formula

C19 H18 F N7 O

Formal charge

0

Molecular weight

379.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(c(cc1)n2nccn2)C(Oc4cc(c3cnnc3C)cnc4N)C
SMILES CACTVS 3.385 C[CH](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4nccn4
SMILES OpenEye OEToolkits 1.9.2 Cc1c(c[nH]n1)c2cc(c(nc2)N)OC(C)c3cc(ccc3n4nccn4)F
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1cc(cnc1N)c2c[nH]nc2C)c3cc(F)ccc3n4nccn4
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(c[nH]n1)c2cc(c(nc2)N)O[C@H](C)c3cc(ccc3n4nccn4)F

IUPAC InChI

InChI=1S/C19H18FN7O/c1-11-16(10-23-26-11)13-7-18(19(21)22-9-13)28-12(2)15-8-14(20)3-4-17(15)27-24-5-6-25-27/h3-10,12H,1-2H3,(H2,21,22)(H,23,26)/t12-/m1/s1

IUPAC InChI key

PYGCMVOPOMFFCX-GFCCVEGCSA-N
OFG

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-21

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned