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- ChemComp-P0V: 9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: P0V
NameName: 9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine

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Chemical information

Composition
Formula: C24H28N8O6 / Number of atoms: 66 / Formula weight: 524.529 / Formal charge: 0
Others

6pvs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P0V / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PVS
History
Create componentJul 22, 2019
Initial releaseNov 27, 2019
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 12.01c1c(cccc1C#CCN(CC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)O)CCC(N)C(O)=O)C(N)=O
CACTVS 3.385N[CH](CCN(CC#Cc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.385N[C@H](CCN(CC#Cc1cccc(c1)C(N)=O)C[C@H]2O[C@@H]([C@@H](O)[C@H]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)N)C#CCN(CC[C@H](C(=O)O)N)C[C@@H]2[C@@H]([C@@H]([C@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16-,18+,19+,23+/m1/s1

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InChIKey

InChI 1.03BWPXKNJHQXYKGO-VUZQMMKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine
OpenEye OEToolkits 2.0.7(2~{R})-4-[3-(3-aminocarbonylphenyl)prop-2-ynyl-[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-6pvs:
Structure of Nicotinamide N-Methyltransferase (NNMT) in complex with inhibitor LL320

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