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- ChemComp-M1L: 2-({[(3E)-5-{4-[(DIMETHYLAMINO)(DIHYDROXY)-LAMBDA~4~-SULFANYL]PHE... -

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Basic information

EntryDatabase: PDB chemical components / ID: M1L
NameName: 2-({[(3E)-5-{4-[(dimethylamino)(dihydroxy)-lambda~4~-sulfanyl]phenyl}-8-methyl-2-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,2-H]isoquinolin-3(2H)-ylidene]amino}oxy)-4-hydroxybutanoic acid
Synonyms: SPD 502; NS 1209

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Chemical information

Composition
Formula: C24H30N4O7S / Number of atoms: 66 / Formula weight: 518.583 / Formal charge: 0
Others

2cmo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M1L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2CMO
History
Create componentAug 5, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / 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(O)C(O\N=C2/c1cc(c3c(c1NC2=O)CN(CC3)C)c4ccc(cc4)S(O)(O)N(C)C)CCO
CACTVS 3.385CN1CCc2c(C1)c3NC(=O)C(=NO[CH](CCO)C(O)=O)c3cc2c4ccc(cc4)[S](O)(O)N(C)C
OpenEye OEToolkits 1.7.5CN1CCc2c(cc3c(c2C1)NC(=O)C3=NOC(CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O

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SMILES CANONICAL

CACTVS 3.385CN1CCc2c(C1)c3NC(=O)C(=N/O[C@@H](CCO)C(O)=O)/c3cc2c4ccc(cc4)[S](O)(O)N(C)C
OpenEye OEToolkits 1.7.5CN1CCc2c(cc\3c(c2C1)NC(=O)/C3=N/O[C@@H](CCO)C(=O)O)c4ccc(cc4)S(N(C)C)(O)O

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InChI

InChI 1.03InChI=1S/C24H30N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29,33-34H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m0/s1

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InChIKey

InChI 1.03PHWIDOUZQOKACD-FQEVSTJZSA-N

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PDB entries

Showing all 1 items

PDB-2cmo:
The structure of a mixed glur2 ligand-binding core dimer in complex with (s)-glutamate and the antagonist (s)-ns1209

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