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

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Basic information

EntryDatabase: PDB chemical components / ID: HDG
NameName: (2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name)
Synonyms: (R)-SKI-72

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Chemical information

Composition
Formula: C32H42N8O5 / Number of atoms: 87 / Formula weight: 618.726 / Formal charge: 0
Others

6dvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HDG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DVR
History
Create componentJun 26, 2018
Initial releaseJul 25, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 12.01C(CNCc1ccccc1)(CC2C(O)C(C(O2)n3cnc4c3ncnc4N)O)CCC(C(=O)NCCc5ccc(OC)cc5)N
CACTVS 3.385COc1ccc(CCNC(=O)[CH](N)CC[CH](CNCc2ccccc2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CCNC(=O)C(CCC(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CNCc5ccccc5)N

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CCNC(=O)[C@H](N)CC[C@H](CNCc2ccccc2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CCNC(=O)[C@@H](CC[C@@H](C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CNCc5ccccc5)N

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InChI

InChI 1.03InChI=1S/C32H42N8O5/c1-44-23-10-7-20(8-11-23)13-14-36-31(43)24(33)12-9-22(17-35-16-21-5-3-2-4-6-21)15-25-27(41)28(42)32(45-25)40-19-39-26-29(34)37-18-38-30(26)40/h2-8,10-11,18-19,22,24-25,27-28,32,35,41-42H,9,12-17,33H2,1H3,(H,36,43)(H2,34,37,38)/t22-,24+,25+,27+,28+,32+/m0/s1

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InChIKey

InChI 1.03ZLHYSNFCYFOANJ-DVTMEHRLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,5S)-2-amino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-5-[(benzylamino)methyl]-N-[2-(4-methoxyphenyl)ethyl]hexanamide (non-preferred name)
OpenEye OEToolkits 2.0.6(2~{R},5~{S})-5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-~{N}-[2-(4-methoxyphenyl)ethyl]-6-[(phenylmethyl)amino]hexanamide

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PDB entries

Showing all 1 items

PDB-6dvr:
Crystal structure of human CARM1 with (R)-SKI-72

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