Chemical Components in the PDB

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FDT : Summary

Code

FDT

One-letter code

X

Molecule name

(7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DIHYDRO-1,4-THIAZEPINE-3-CARBOXYLIC ACID

Synonyms

7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1,4]THIAZEPINE-3-CARBOXYLIC ACID
BRL42715
C6-(N1-METHYL-1,2,3-TRIAZOLYLMETHYLENE)PENEM

Systematic names

ProgramVersionName
ACDLabs 10.04 (7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
OpenEye OEToolkits 1.5.0 (7S)-6-methanoyl-7-(1-methyl-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

Formula

C10 H10 N4 O3 S

Formal charge

0

Molecular weight

266.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C=1NC=C(C=O)C(SC=1)c2nnn(c2)C
SMILES CACTVS 3.341 Cn1cc(nn1)[CH]2SC=C(NC=C2C=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cn1cc(nn1)C2C(=CNC(=CS2)C(=O)O)C=O
Canonical SMILES CACTVS 3.341 Cn1cc(nn1)[C@H]2SC=C(NC=C2C=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cc(nn1)[C@@H]2C(=CNC(=CS2)C(=O)O)C=O

IUPAC InChI

InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1

IUPAC InChI key

BCPHJDLBOJMWOD-VIFPVBQESA-N
FDT

wwPDB Information

Atom count

28 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-12-09

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned