Chemical Components in the PDB

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29Y : Summary

Code

29Y

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H23 N5 O S

Formal charge

0

Molecular weight

417.527 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nc2ccc(cc2s1)c3cnnc3)C5CC5c4ccc(cc4)CN(C)C
SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5
SMILES OpenEye OEToolkits 1.7.6 CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]nc5
Canonical SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]nc5

IUPAC InChI

InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1

IUPAC InChI key

WIUYFJQWJMBTCE-MOPGFXCFSA-N
29Y

wwPDB Information

Atom count

53 (30 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