Chemical Components in the PDB

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7BB : Summary

Code

7BB

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-4-({[(E)-1-amino-2-sulfanylethenyl](4-carboxybutyl)carbamoyl}oxy)cyclohexanecarboxylic acid
OpenEye OEToolkits 1.7.6 4-[[(E)-1-azanyl-2-sulfanyl-ethenyl]-(5-oxidanyl-5-oxidanylidene-pentyl)carbamoyl]oxycyclohexane-1-carboxylic acid

Formula

C15 H24 N2 O6 S

Formal charge

0

Molecular weight

360.426 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC1CCC(C(=O)O)CC1)N(C(=C\S)\N)CCCCC(=O)O
SMILES CACTVS 3.370 NC(=CS)N(CCCCC(O)=O)C(=O)O[CH]1CC[CH](CC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C1CC(CCC1C(=O)O)OC(=O)N(CCCCC(=O)O)C(=CS)N
Canonical SMILES CACTVS 3.370 N\C(=C/S)N(CCCCC(O)=O)C(=O)O[C@H]1CC[C@@H](CC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1CC(CCC1C(=O)O)OC(=O)N(CCCCC(=O)O)/C(=C/S)/N

IUPAC InChI

InChI=1S/C15H24N2O6S/c16-12(9-24)17(8-2-1-3-13(18)19)15(22)23-11-6-4-10(5-7-11)14(20)21/h9-11,24H,1-8,16H2,(H,18,19)(H,20,21)/b12-9+/t10-,11-

IUPAC InChI key

RVJFTXMCSWVIBW-FXJSDQFGSA-N
7BB

wwPDB Information

Atom count

48 (24 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

2024-09-27

Status

Released

Obsoleted

Not Assigned