Chemical Components in the PDB

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JBV : Summary

Code

JBV

One-letter code

X

Molecule name

(4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits 2.0.7 2-[2-[5-[(3~{S})-3-[bis(fluoranyl)methyl]pyrrolidin-1-yl]-2-methyl-1,2,4-triazol-3-yl]ethyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine

Formula

C17 H22 F2 N8

Formal charge

0

Molecular weight

376.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(CC1)C(F)F
SMILES CACTVS 3.385 Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[CH](C4)C(F)F
SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC(C4)C(F)F)C
Canonical SMILES CACTVS 3.385 Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C@@H](C4)C(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C(F)F)C

IUPAC InChI

InChI=1S/C17H22F2N8/c1-10-8-20-11(2)16-21-13(23-27(10)16)4-5-14-22-17(24-25(14)3)26-7-6-12(9-26)15(18)19/h8,12,15H,4-7,9H2,1-3H3

IUPAC InChI key

CWMLTXRCWAKBSJ-UHFFFAOYSA-N
JBV

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned