Chemical Components in the PDB

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RKI : Summary

Code

RKI

One-letter code

X

Molecule name

(3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid
OpenEye OEToolkits 2.0.7 2-[3-[(thieno[3,2-d]pyrimidin-4-ylcarbonylamino)methyl]phenyl]ethanoic acid

Formula

C16 H13 N3 O3 S

Formal charge

0

Molecular weight

327.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc1cccc(c1)CNC(=O)c1ncnc2ccsc12
SMILES CACTVS 3.385 OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O

IUPAC InChI

InChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21)

IUPAC InChI key

VCJDDYFVULHGFW-UHFFFAOYSA-N
RKI

wwPDB Information

Atom count

36 (23 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