Chemical Components in the PDB

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36P : Summary

Code

36P

One-letter code

X

Molecule name

2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 2,3-dihydro-1H-indol-1-yl[2-(thiophen-3-yl)-1,3-thiazol-4-yl]methanone
OpenEye OEToolkits 1.9.2 2,3-dihydroindol-1-yl-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanone

Formula

C16 H12 N2 O S2

Formal charge

0

Molecular weight

312.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1nc(sc1)c2cscc2)N4c3ccccc3CC4
SMILES CACTVS 3.385 O=C(N1CCc2ccccc12)c3csc(n3)c4cscc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4
Canonical SMILES CACTVS 3.385 O=C(N1CCc2ccccc12)c3csc(n3)c4cscc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4

IUPAC InChI

InChI=1S/C16H12N2OS2/c19-16(18-7-5-11-3-1-2-4-14(11)18)13-10-21-15(17-13)12-6-8-20-9-12/h1-4,6,8-10H,5,7H2

IUPAC InChI key

IJYXCHGILIEIHU-UHFFFAOYSA-N
36P

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-18

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned