Chemical Components in the PDB

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39U : Summary

Code

39U

One-letter code

X

Molecule name

2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
OpenEye OEToolkits 1.9.2 2-azanyl-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

Formula

C9 H13 N3 O S

Formal charge

0

Molecular weight

211.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NCC(Cc2nc(sc12)N)(C)C
SMILES CACTVS 3.385 CC1(C)CNC(=O)c2sc(N)nc2C1
SMILES OpenEye OEToolkits 1.9.2 CC1(Cc2c(sc(n2)N)C(=O)NC1)C
Canonical SMILES CACTVS 3.385 CC1(C)CNC(=O)c2sc(N)nc2C1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC1(Cc2c(sc(n2)N)C(=O)NC1)C

IUPAC InChI

InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)

IUPAC InChI key

KRPZAWRISMXVDQ-UHFFFAOYSA-N
39U

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-11

Last modified at

2014-10-24

Status

Released

Obsoleted

Not Assigned