Chemical Components in the PDB

pdbe.org/chem
spacer

29Z : Summary

Code

29Z

One-letter code

X

Molecule name

(1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
OpenEye OEToolkits 1.7.6 (1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

Formula

C25 H24 N4 O S

Formal charge

0

Molecular weight

428.549 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nc2ccc(cc2s1)c3cccnc3)C5CC5c4ccc(cc4)CN(C)C
SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c5cccnc5
SMILES OpenEye OEToolkits 1.7.6 CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s3)c5cccnc5
Canonical SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5cccnc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5cccnc5

IUPAC InChI

InChI=1S/C25H24N4OS/c1-29(2)15-16-5-7-17(8-6-16)20-13-21(20)24(30)28-25-27-22-10-9-18(12-23(22)31-25)19-4-3-11-26-14-19/h3-12,14,20-21H,13,15H2,1-2H3,(H,27,28,30)/t20-,21+/m1/s1

IUPAC InChI key

PGABPPHMLFSKKA-RTWAWAEBSA-N
29Z

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-16

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned