Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KKW : Summary

Code

KKW

One-letter code

X

Molecule name

[(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},4~{S})-4-(3-chlorophenyl)pyrrolidin-2-yl]-(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-yl)methanone

Formula

C22 H23 Cl N4 O S

Formal charge

0

Molecular weight

426.962 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cccc(c1)[CH]2CN[CH](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)C2CC(NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5
Canonical SMILES CACTVS 3.385 Clc1cccc(c1)[C@H]2CN[C@H](C2)C(=O)N3CCN(CC3)c4nccc5ccsc45
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)[C@@H]2C[C@@H](NC2)C(=O)N3CCN(CC3)c4c5c(ccn4)ccs5

IUPAC InChI

InChI=1S/C22H23ClN4OS/c23-18-3-1-2-16(12-18)17-13-19(25-14-17)22(28)27-9-7-26(8-10-27)21-20-15(4-6-24-21)5-11-29-20/h1-6,11-12,17,19,25H,7-10,13-14H2/t17-,19-/m1/s1

IUPAC InChI key

YMNUWCFQVRYQGA-IEBWSBKVSA-N
KKW

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-26

Last modified at

2022-09-16

Status

Released

Obsoleted

Not Assigned