Chemical Components in the PDB

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7VV : Summary

Code

7VV

One-letter code

X

Molecule name

(6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (6S)-6-[(2-fluoro-5-methoxyphenyl)methyl]-1-(propan-2-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine
OpenEye OEToolkits 2.0.6 (6~{S})-6-[(2-fluoranyl-5-methoxy-phenyl)methyl]-1-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-amine

Formula

C18 H24 F N3 O

Formal charge

0

Molecular weight

317.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(cc(CC2CCc1c(C(C)C)nc(n1C2)N)c(c3)F)OC
SMILES CACTVS 3.385 COc1ccc(F)c(C[CH]2CCc3n(C2)c(N)nc3C(C)C)c1
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1c2n(c(n1)N)CC(CC2)Cc3cc(ccc3F)OC
Canonical SMILES CACTVS 3.385 COc1ccc(F)c(C[C@@H]2CCc3n(C2)c(N)nc3C(C)C)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1c2n(c(n1)N)C[C@@H](CC2)Cc3cc(ccc3F)OC

IUPAC InChI

InChI=1S/C18H24FN3O/c1-11(2)17-16-7-4-12(10-22(16)18(20)21-17)8-13-9-14(23-3)5-6-15(13)19/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H2,20,21)/t12-/m0/s1

IUPAC InChI key

XJHGXEWMRNPZQE-LBPRGKRZSA-N
7VV

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-08

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned