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- ChemComp-L9N: (2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: L9N
NameName: (2S)-N~1~-[5-(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: C19H20N6S / Number of atoms: 46 / Formula weight: 364.467 / Formal charge: 0
Others

3l9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L9N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L9N
History
Create componentApr 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01n1nc(sc1c3ccc2nncc2c3)NCC(N)Cc4ccc(cc4)C
CACTVS 3.370Cc1ccc(C[CH](N)CNc2sc(nn2)c3ccc4[nH]ncc4c3)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)CC(CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(C[C@H](N)CNc2sc(nn2)c3ccc4[nH]ncc4c3)cc1
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)C[C@@H](CNc2nnc(s2)c3ccc4c(c3)cn[nH]4)N

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InChI

InChI 1.03InChI=1S/C19H20N6S/c1-12-2-4-13(5-3-12)8-16(20)11-21-19-25-24-18(26-19)14-6-7-17-15(9-14)10-22-23-17/h2-7,9-10,16H,8,11,20H2,1H3,(H,21,25)(H,22,23)/t16-/m0/s1

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InChIKey

InChI 1.03XFEMJTFDPFGXFN-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N~1~-[5-(1H-indazol-5-yl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)propane-1,2-diamine
OpenEye OEToolkits 1.7.0(2S)-N1-[5-(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-3l9n:
crystal structure of PKAB3 (pka triple mutant V123A, L173M, Q181K) with compound 27

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