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- ChemComp-L9M: (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: L9M
NameName: (2S)-N~1~-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine

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Chemical information

Composition
Formula: C20H22N6S / Number of atoms: 49 / Formula weight: 378.494 / Formal charge: 0
Others

3l9m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L9M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L9M
History
Create componentJan 19, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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

CACTVS 3.352Cc1ccc(C[CH](N)CNc2sc(nn2)c3ccc4[nH]nc(C)c4c3)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)CC(CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N

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SMILES CANONICAL

CACTVS 3.352Cc1ccc(C[C@H](N)CNc2sc(nn2)c3ccc4[nH]nc(C)c4c3)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)c(n[nH]4)C)N

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InChI

InChI 1.03InChI=1S/C20H22N6S/c1-12-3-5-14(6-4-12)9-16(21)11-22-20-26-25-19(27-20)15-7-8-18-17(10-15)13(2)23-24-18/h3-8,10,16H,9,11,21H2,1-2H3,(H,22,26)(H,23,24)/t16-/m0/s1

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InChIKey

InChI 1.03RJESZRNJZYVXEA-INIZCTEOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2S)-N1-[5-(3-methyl-1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine

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PDB entries

Showing all 1 items

PDB-3l9m:
Crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 18

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