Chemical Components in the PDB

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RQR : Summary

Code

RQR

One-letter code

X

Molecule name

(1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{S},4~{R})-4-(thieno[2,3-d]pyrimidin-4-ylcarbonylamino)cyclopent-2-ene-1-carboxylic acid

Formula

C13 H11 N3 O3 S

Formal charge

0

Molecular weight

289.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1C=CC(C1)NC(=O)c1ncnc2sccc12
SMILES CACTVS 3.385 OC(=O)[CH]1C[CH](NC(=O)c2ncnc3sccc23)C=C1
SMILES OpenEye OEToolkits 2.0.7 c1csc2c1c(ncn2)C(=O)NC3CC(C=C3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1C[C@@H](NC(=O)c2ncnc3sccc23)C=C1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1csc2c1c(ncn2)C(=O)N[C@@H]3C[C@@H](C=C3)C(=O)O

IUPAC InChI

InChI=1S/C13H11N3O3S/c17-11(16-8-2-1-7(5-8)13(18)19)10-9-3-4-20-12(9)15-6-14-10/h1-4,6-8H,5H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1

IUPAC InChI key

QXCOOMUNLBGYCR-SFYZADRCSA-N
RQR

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned