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- ChemComp-B18: (4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: B18
NameName: (4R)-N-[4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,3-thiazol-2-yl]-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide

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Chemical information

Composition
Formula: C21H24N6O3S / Number of atoms: 55 / Formula weight: 440.519 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: B18 / Ideal coordinates details: Corina V3.40
History
Create componentJun 19, 2007
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / SureChEMBL / ZINC / 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(Nc1nc(C(=O)NCCN(C)C)cs1)c4ccc3nc2C(=O)NCC(c2c3c4)C
CACTVS 3.341C[CH]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C
OpenEye OEToolkits 1.5.0CC1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C

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SMILES CANONICAL

CACTVS 3.341C[C@H]1CNC(=O)c2[nH]c3ccc(cc3c12)C(=O)Nc4scc(n4)C(=O)NCCN(C)C
OpenEye OEToolkits 1.5.0C[C@H]1CNC(=O)c2c1c3cc(ccc3[nH]2)C(=O)Nc4nc(cs4)C(=O)NCCN(C)C

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InChI

InChI 1.03InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1

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InChIKey

InChI 1.03QWFFPYQWUWLDBV-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4R)-N-(4-{[2-(dimethylamino)ethyl]carbamoyl}-1,3-thiazol-2-yl)-4-methyl-1-oxo-2,3,4,9-tetrahydro-1H-beta-carboline-6-carboxamide
OpenEye OEToolkits 1.5.0(4R)-N-[4-(2-dimethylaminoethylcarbamoyl)-1,3-thiazol-2-yl]-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide

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PDB entries

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PDB-2pzy:
Structure of MK2 Complexed with Compound 76

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