Chemical Components in the PDB

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J1N : Summary

Code

J1N

One-letter code

X

Molecule name

2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(6-ethyl-5-phenyl-thieno[2,3-d]pyrimidin-4-yl)amino]-3-oxidanyl-propanoic acid

Formula

C17 H17 N3 O3 S

Formal charge

0

Molecular weight

343.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1sc2ncnc(N[CH](CO)C(O)=O)c2c1c3ccccc3
SMILES OpenEye OEToolkits 2.0.6 CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3
Canonical SMILES CACTVS 3.385 CCc1sc2ncnc(N[C@H](CO)C(O)=O)c2c1c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 CCc1c(c2c(ncnc2s1)NC(CO)C(=O)O)c3ccccc3

IUPAC InChI

InChI=1S/C17H17N3O3S/c1-2-12-13(10-6-4-3-5-7-10)14-15(18-9-19-16(14)24-12)20-11(8-21)17(22)23/h3-7,9,11,21H,2,8H2,1H3,(H,22,23)(H,18,19,20)/t11-/m1/s1

IUPAC InChI key

GHVRRAAYQDILFM-LLVKDONJSA-N
J1N

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-11

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned