Chemical Components in the PDB

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JYO : Summary

Code

JYO

One-letter code

X

Molecule name

(4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol

Formula

C22 H20 F3 N3 O2

Formal charge

0

Molecular weight

415.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCC[CH]1CN=C(O)c2cc(c3cccc(OC(F)(F)F)c3)c(n12)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2c(cc3n2C(CN=C3O)CCN)c4cccc(c4)OC(F)(F)F
Canonical SMILES CACTVS 3.385 NCC[C@H]1CN=C(O)c2cc(c3cccc(OC(F)(F)F)c3)c(n12)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2c(cc3n2[C@H](CN=C3O)CCN)c4cccc(c4)OC(F)(F)F

IUPAC InChI

InChI=1S/C22H20F3N3O2/c23-22(24,25)30-17-8-4-7-15(11-17)18-12-19-21(29)27-13-16(9-10-26)28(19)20(18)14-5-2-1-3-6-14/h1-8,11-12,16H,9-10,13,26H2,(H,27,29)/t16-/m0/s1

IUPAC InChI key

WTGCKCDNZFLRCX-INIZCTEOSA-N
JYO

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-16

Last modified at

2022-09-30

Status

Released

Obsoleted

Not Assigned