Chemical Components in the PDB

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JLK : Summary

Code

JLK

One-letter code

X

Molecule name

(2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[6-ethyl-5-(2-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoic acid

Formula

C24 H23 N3 O2 S

Formal charge

0

Molecular weight

417.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1sc2ncnc(N[CH](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C
SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2c(ncnc2s1)NC(Cc3ccccc3)C(=O)O)c4ccccc4C
Canonical SMILES CACTVS 3.385 CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(O)=O)c2c1c4ccccc4C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1c(c2c(ncnc2s1)N[C@H](Cc3ccccc3)C(=O)O)c4ccccc4C

IUPAC InChI

InChI=1S/C24H23N3O2S/c1-3-19-20(17-12-8-7-9-15(17)2)21-22(25-14-26-23(21)30-19)27-18(24(28)29)13-16-10-5-4-6-11-16/h4-12,14,18H,3,13H2,1-2H3,(H,28,29)(H,25,26,27)/t18-/m1/s1

IUPAC InChI key

BJYZTAWEBOABQO-GOSISDBHSA-N
JLK

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-11

Last modified at

2019-08-02

Status

Released

Obsoleted

Not Assigned