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52Q : Summary

Code

52Q

One-letter code

X

Molecule name

(1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S,4R,5R,6R)-2-amino-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
OpenEye OEToolkits 1.9.2 (1R,2S,4R,5R,6R)-2-azanyl-4-(1H-1,2,4-triazol-3-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

Formula

C10 H12 N4 O4 S

Formal charge

0

Molecular weight

284.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C12C(C1C(CC2Sc3nncn3)(C(O)=O)N)C(O)=O
SMILES CACTVS 3.385 N[C]1(C[CH](Sc2n[nH]cn2)[CH]3[CH]([CH]13)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 c1[nH]nc(n1)SC2CC(C3C2C3C(=O)O)(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@]1(C[C@@H](Sc2n[nH]cn2)[C@H]3[C@@H]([C@@H]13)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1[nH]nc(n1)S[C@@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N

IUPAC InChI

InChI=1S/C10H12N4O4S/c11-10(8(17)18)1-3(19-9-12-2-13-14-9)4-5(6(4)10)7(15)16/h2-6H,1,11H2,(H,15,16)(H,17,18)(H,12,13,14)/t3-,4+,5+,6+,10+/m1/s1

IUPAC InChI key

YSOWRGMLMZQSBX-AVUIYAGVSA-N
52Q

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-17

Last modified at

2015-09-04

Status

Released

Obsoleted

Not Assigned