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- ChemComp-KXM: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrof... -

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Basic information

EntryDatabase: PDB chemical components / ID: KXM
NameName: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]- ...Name: [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

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Chemical information

Composition
Formula: C35H43N9O15P2 / Number of atoms: 104 / Formula weight: 891.715 / Formal charge: 0
Others

6nr5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KXM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NR5
History
Create componentJan 23, 2019
Other modificationMay 9, 2019
Initial releaseJul 17, 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 12.01c14cc(c(cc1N(CCc2ccccc2)C3C(NC(N=C3N4CC(O)C(C(O)COP(O)(=O)OP(=O)(O)OCC7C(C(C(n6cnc5c(ncnc56)N)O7)O)O)O)=O)=O)C)C
CACTVS 3.385Cc1cc2N(CCc3ccccc3)[CH]4C(=O)NC(=O)N=C4N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)c2cc1C
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3N2CCc4ccccc4)CC(C(C(COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6ncnc7N)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Cc1cc2N(CCc3ccccc3)[C@H]4C(=O)NC(=O)N=C4N(C[C@@H](O)[C@@H](O)[C@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)c2cc1C
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@H]3N2CCc4ccccc4)C[C@H]([C@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C35H43N9O15P2/c1-17-10-20-21(11-18(17)2)43(32-26(33(50)41-35(51)40-32)42(20)9-8-19-6-4-3-5-7-19)12-22(45)27(47)23(46)13-56-60(52,53)59-61(54,55)57-14-24-28(48)29(49)34(58-24)44-16-39-25-30(36)37-15-38-31(25)44/h3-7,10-11,15-16,22-24,26-29,34,45-49H,8-9,12-14H2,1-2H3,(H,52,53)(H,54,55)(H2,36,37,38)(H,41,50,51)/t22-,23-,24-,26-,27-,28-,29-,34-/m1/s1

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InChIKey

InChI 1.03IGCDLEVMDDLVJB-TUIVOLRASA-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,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 2.0.7[[(2~{R},3~{R},4~{R})-5-[(4~{a}~{R})-7,8-dimethyl-2,4-bis(oxidanylidene)-5-(2-phenylethyl)-4~{a}~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentoxy]-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

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PDB entries

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PDB-6nr5:
Human LSD1 in complex with Phenelzine sulfate

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