Chemical Components in the PDB

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SNR : Summary

Code

SNR

One-letter code

X

Molecule name

NORBIOTIN

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoic acid
OpenEye OEToolkits 1.5.0 4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoic acid

Formula

C9 H14 N2 O3 S

Formal charge

0

Molecular weight

230.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC2C(SCC2N1)CCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCC[CH]1SC[CH]2NC(=O)N[CH]12
SMILES OpenEye OEToolkits 1.5.0 C1C2C(C(S1)CCCC(=O)O)NC(=O)N2
Canonical SMILES CACTVS 3.341 OC(=O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]2[C@@H]([C@@H](S1)CCCC(=O)O)NC(=O)N2

IUPAC InChI

InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1

IUPAC InChI key

AINAXQHKYSZESH-HAFWLYHUSA-N
SNR

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-04-10

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned