Chemical Components in the PDB

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A4J : Summary

Code

A4J

One-letter code

X

Molecule name

6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile
OpenEye OEToolkits 2.0.6 6-[(3~{S},4~{S})-3,4-bis(oxidanyl)pyrrolidin-1-yl]-2-[(3~{S})-3-methyl-3-oxidanyl-pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile

Formula

C16 H19 F3 N4 O3

Formal charge

0

Molecular weight

372.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1(CC(C(O)C1)O)c2nc(c(c(c2)C(F)(F)F)C#N)N3CCC(C)(C3)O
SMILES CACTVS 3.385 C[C]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[CH](O)[CH](O)C3
SMILES OpenEye OEToolkits 2.0.6 CC1(CCN(C1)c2c(c(cc(n2)N3CC(C(C3)O)O)C(F)(F)F)C#N)O
Canonical SMILES CACTVS 3.385 C[C@]1(O)CCN(C1)c2nc(cc(c2C#N)C(F)(F)F)N3C[C@H](O)[C@@H](O)C3
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@]1(CCN(C1)c2c(c(cc(n2)N3C[C@@H]([C@H](C3)O)O)C(F)(F)F)C#N)O

IUPAC InChI

InChI=1S/C16H19F3N4O3/c1-15(26)2-3-22(8-15)14-9(5-20)10(16(17,18)19)4-13(21-14)23-6-11(24)12(25)7-23/h4,11-12,24-26H,2-3,6-8H2,1H3/t11-,12-,15-/m0/s1

IUPAC InChI key

FAXXYODRCHXHTQ-HUBLWGQQSA-N
A4J

wwPDB Information

Atom count

45 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-05

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned