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JXV : Summary

Code

JXV

One-letter code

X

Molecule name

(1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-2-{[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino}-1-phenylethan-1-ol
OpenEye OEToolkits 2.0.6 (1~{R})-2-[[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]-1-phenyl-ethanol

Formula

C20 H19 N3 O3

Formal charge

0

Molecular weight

349.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc2c(c1)OCCO2)c3cc(ncn3)NCC(O)c4ccccc4
SMILES CACTVS 3.385 O[CH](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O
Canonical SMILES CACTVS 3.385 O[C@@H](CNc1cc(ncn1)c2ccc3OCCOc3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@H](CNc2cc(ncn2)c3ccc4c(c3)OCCO4)O

IUPAC InChI

InChI=1S/C20H19N3O3/c24-17(14-4-2-1-3-5-14)12-21-20-11-16(22-13-23-20)15-6-7-18-19(10-15)26-9-8-25-18/h1-7,10-11,13,17,24H,8-9,12H2,(H,21,22,23)/t17-/m0/s1

IUPAC InChI key

GLHLIDXOLIDWKE-KRWDZBQOSA-N
JXV

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

2018-10-15

Last modified at

2018-10-26

Status

Released

Obsoleted

Not Assigned