Chemical Components in the PDB

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8BB : Summary

Code

8BB

One-letter code

X

Molecule name

trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-4-{[(E)-1-amino-2-sulfanylethenyl]carbamoyl}cyclohexanecarboxylic acid
OpenEye OEToolkits 1.7.6 4-[[(E)-1-azanyl-2-sulfanyl-ethenyl]carbamoyl]cyclohexane-1-carboxylic acid

Formula

C10 H16 N2 O3 S

Formal charge

0

Molecular weight

244.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1CCC(C(=O)NC(=C\S)\N)CC1
SMILES CACTVS 3.370 NC(NC(=O)[CH]1CC[CH](CC1)C(O)=O)=CS
SMILES OpenEye OEToolkits 1.7.6 C1CC(CCC1C(=O)NC(=CS)N)C(=O)O
Canonical SMILES CACTVS 3.370 N\C(NC(=O)[C@H]1CC[C@@H](CC1)C(O)=O)=C/S
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC(CCC1C(=O)N/C(=C/S)/N)C(=O)O

IUPAC InChI

InChI=1S/C10H16N2O3S/c11-8(5-16)12-9(13)6-1-3-7(4-2-6)10(14)15/h5-7,16H,1-4,11H2,(H,12,13)(H,14,15)/b8-5+/t6-,7-

IUPAC InChI key

CDTJVPQETGXMJI-YMPIFHGYSA-N
8BB

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-04

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned