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- ChemComp-CGS: N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SULFONYL](3-PICOLYL)AMINO]-3-ME... -

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Basic information

EntryDatabase: PDB chemical components / ID: CGS
NameName: N-hydroxy-2(R)-[[(4-methoxyphenyl)sulfonyl](3-picolyl)amino]-3-methylbutanamide hydrochloride
Synonyms: CGS-27023A

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Chemical information

Composition
Formula: C18H23N3O5S / Number of atoms: 50 / Formula weight: 393.457 / Formal charge: 0
Others

4ayk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CGS / Model coordinates PDB-ID: 4AYK
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NO)C(N(S(=O)(=O)c1ccc(OC)cc1)Cc2cccnc2)C(C)C
CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[CH](C(C)C)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c2ccc(cc2)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)[C@H](C(C)C)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)[C@H](C(=O)NO)[N@@](Cc1cccnc1)S(=O)(=O)c2ccc(cc2)OC

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InChI

InChI 1.03InChI=1S/C18H23N3O5S/c1-13(2)17(18(22)20-23)21(12-14-5-4-10-19-11-14)27(24,25)16-8-6-15(26-3)7-9-16/h4-11,13,17,23H,12H2,1-3H3,(H,20,22)/t17-/m1/s1

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InChIKey

InChI 1.03BSIZUMJRKYHEBR-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-3-ylmethyl)-D-valinamide
OpenEye OEToolkits 1.5.0(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-butanamide

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PDB entries

Showing all 4 items

PDB-1jiz:
Crystal Structure Analysis of human Macrophage Elastase MMP-12

PDB-2w0d:
Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.

PDB-3ayk:
CATALYTIC FRAGMENT OF HUMAN FIBROBLAST COLLAGENASE COMPLEXED WITH CGS-27023A, NMR, MINIMIZED AVERAGE STRUCTURE

PDB-4ayk:
CATALYTIC FRAGMENT OF HUMAN FIBROBLAST COLLAGENASE COMPLEXED WITH CGS-27023A, NMR, 30 STRUCTURES

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