Chemical Components in the PDB

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88S : Summary

Code

88S

One-letter code

X

Molecule name

N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N~3~-carbamoyl-N-(2-methyl-1,3-benzothiazol-6-yl)-beta-alaninamide
OpenEye OEToolkits 1.9.2 3-(aminocarbonylamino)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide

Formula

C12 H14 N4 O2 S

Formal charge

0

Molecular weight

278.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)NCCC(=O)Nc1ccc2nc(sc2c1)C
SMILES CACTVS 3.385 Cc1sc2cc(NC(=O)CCNC(N)=O)ccc2n1
SMILES OpenEye OEToolkits 1.9.2 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)N
Canonical SMILES CACTVS 3.385 Cc1sc2cc(NC(=O)CCNC(N)=O)ccc2n1
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)N

IUPAC InChI

InChI=1S/C12H14N4O2S/c1-7-15-9-3-2-8(6-10(9)19-7)16-11(17)4-5-14-12(13)18/h2-3,6H,4-5H2,1H3,(H,16,17)(H3,13,14,18)

IUPAC InChI key

OVXHZNUBLPBIEB-UHFFFAOYSA-N
88S

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned