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- ChemComp-6D3: (2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-tria... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6D3
NameName: (2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name)

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Chemical information

Composition
Formula: C22H33N11O7 / Number of atoms: 73 / Formula weight: 563.567 / Formal charge: 0
Others

5is9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6D3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IS9
History
Create componentMar 16, 2016
Initial releaseMar 15, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)C(N)CCN(CC1OC(C(O)C1O)n2cnc3c2ncnc3N)CCCn4nnc(c4)CC(C(O)=O)N
CACTVS 3.385N[CH](CCN(CCCn1cc(C[CH](N)C(O)=O)nn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.4c1c(nnn1CCCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CC(C(=O)O)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCN(CCCn1cc(C[C@H](N)C(O)=O)nn1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.4c1c(nnn1CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C22H33N11O7/c23-12(21(36)37)2-5-31(3-1-4-32-7-11(29-30-32)6-13(24)22(38)39)8-14-16(34)17(35)20(40-14)33-10-28-15-18(25)26-9-27-19(15)33/h7,9-10,12-14,16-17,20,34-35H,1-6,8,23-24H2,(H,36,37)(H,38,39)(H2,25,26,27)/t12-,13-,14+,16+,17+,20+/m0/s1

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InChIKey

InChI 1.03ADSMXCDKXYTNGH-WPWKUSFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-amino-4-[(3-{4-[(2S)-2-amino-2-carboxyethyl]-1H-1,2,3-triazol-1-yl}propyl){[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}amino]butanoic acid (non-preferred name)
OpenEye OEToolkits 2.0.4(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[4-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]propyl]amino]-2-azanyl-butanoic acid

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PDB entries

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PDB-5is9:
Crystal structure of mouse CARM1 in complex with inhibitor SA0375

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