Chemical Components in the PDB

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964 : Summary

Code

964

One-letter code

X

Molecule name

3-(4-{2-[2-(2-BROMO-ACETYLAMINO)-ETHYLDISULFANYL]-ETHYLCARBAMOYL}-CYCLOHEXYLCARBAMOYL)-PYRAZINE-2-CARBOXYLIC ACID

Synonyms

SP7343-SP7964

Systematic names

ProgramVersionName
ACDLabs 10.04 3-({cis-4-[(2-{[2-(acetylamino)ethyl]disulfanyl}ethyl)carbamoyl]cyclohexyl}carbamoyl)pyrazine-2-carboxylic acid
OpenEye OEToolkits 1.5.0 3-[[4-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]cyclohexyl]carbamoyl]pyrazine-2-carboxylic acid

Formula

C19 H27 N5 O5 S2

Formal charge

0

Molecular weight

469.578 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1nccnc1C(=O)O)NC2CCC(C(=O)NCCSSCCNC(=O)C)CC2
SMILES CACTVS 3.341 CC(=O)NCCSSCCNC(=O)[CH]1CC[CH](CC1)NC(=O)c2nccnc2C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O
Canonical SMILES CACTVS 3.341 CC(=O)NCCSSCCNC(=O)[C@H]1CC[C@H](CC1)NC(=O)c2nccnc2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)NCCSSCCNC(=O)C1CCC(CC1)NC(=O)c2c(nccn2)C(=O)O

IUPAC InChI

InChI=1S/C19H27N5O5S2/c1-12(25)20-8-10-30-31-11-9-23-17(26)13-2-4-14(5-3-13)24-18(27)15-16(19(28)29)22-7-6-21-15/h6-7,13-14H,2-5,8-11H2,1H3,(H,20,25)(H,23,26)(H,24,27)(H,28,29)/t13-,14+

IUPAC InChI key

OMSKFAYIWROESZ-OKILXGFUSA-N
964

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-02-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned