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- ChemComp-D69: [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-bu... -

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Basic information

EntryDatabase: PDB chemical components / ID: D69
NameName: [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl- ...Name: [[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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Chemical information

Composition
Formula: C43H52N10O15P2 / Number of atoms: 122 / Formula weight: 1010.879 / Formal charge: 0
Others

4uv8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D69 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UV8
History
Create componentAug 5, 2014
Initial releaseSep 10, 2014
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=C2NC(=O)NC5N(c1cc(c(cc1NC25C(c3ccccc3)CC(=[N@H])Cc4ccccc4)C)C)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O
CACTVS 3.385Cc1cc2N[C]3([CH](CC(=N)Cc4ccccc4)c5ccccc5)[CH](NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)[CH]6O)n7cnc8c(N)ncnc78)c2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3C(N2)(C(=O)NC(=O)N3)C(CC(=N)Cc4ccccc4)c5ccccc5)CC(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncnc8N)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2N[C@@]3([C@@H](CC(=N)Cc4ccccc4)c5ccccc5)[C@@H](NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O[C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)c2cc1C
OpenEye OEToolkits 1.7.6[H]/N=C(\Cc1ccccc1)/C[C@@H](c2ccccc2)[C@]34[C@@H](NC(=O)NC3=O)N(c5cc(c(cc5N4)C)C)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C43H52N10O15P2/c1-22-13-28-29(14-23(22)2)52(40-43(51-28,41(59)50-42(60)49-40)27(25-11-7-4-8-12-25)16-26(44)15-24-9-5-3-6-10-24)17-30(54)34(56)31(55)18-65-69(61,62)68-70(63,64)66-19-32-35(57)36(58)39(67-32)53-21-48-33-37(45)46-20-47-38(33)53/h3-14,20-21,27,30-32,34-36,39-40,44,51,54-58H,15-19H2,1-2H3,(H,61,62)(H,63,64)(H2,45,46,47)(H2,49,50,59,60)/b44-26+/t27-,30-,31+,32+,34-,35+,36+,39+,40-,43-/m0/s1

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InChIKey

InChI 1.03JMWCGSVEJNOEAG-BEOGYRSYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(4aS,10aS)-4a-[(1S,3Z)-3-imino-1,4-diphenylbutyl]-7,8-dimethyl-2,4-dioxo-1,3,4,4a,5,10a-hexahydrobenzo[g]pteridin-10(2H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 1.7.6[[(2R,3S,4S)-5-[(4aS,10aS)-4a-[(1S)-3-azanylidene-1,4-diphenyl-butyl]-7,8-dimethyl-2,4-bis(oxidanylidene)-5,10a-dihydro-1H-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4uv8:
LSD1(KDM1A)-CoREST in complex with 1-Benzyl-Tranylcypromine

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