Chemical Components in the PDB

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94U : Summary

Code

94U

One-letter code

X

Molecule name

N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-(diethylamino)phenyl]-4~{H}-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

Formula

C16 H18 N4 O S

Formal charge

0

Molecular weight

314.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3
SMILES CACTVS 3.385 CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
SMILES OpenEye OEToolkits 2.0.6 CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3

IUPAC InChI

InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21)

IUPAC InChI key

TVTVLXWVEVEQPY-UHFFFAOYSA-N
94U

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-19

Last modified at

2018-10-19

Status

Released

Obsoleted

Not Assigned