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- ChemComp-F0P: (2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~... -

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Basic information

EntryDatabase: PDB chemical components / ID: F0P
NameName: (2~{S})-5-[2-(3-aminocarbonylphenyl)ethyl-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]amino]-2-azanyl-pentanoic acid

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Chemical information

Composition
Formula: C24H32N8O6 / Number of atoms: 70 / Formula weight: 528.561 / Formal charge: 0
Others

6chh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: F0P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CHH
History
Create componentFeb 23, 2018
Initial releaseJun 13, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01c12ncnc(c1ncn2C3OC(C(C3O)O)CN(CCCC(N)C(O)=O)CCc4cccc(C(N)=O)c4)N
CACTVS 3.385N[CH](CCCN(CCc1cccc(c1)C(N)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N)CCN(CCCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCCN(CCc1cccc(c1)C(N)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)N)CCN(CCC[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/C24H32N8O6/c25-15(24(36)37)5-2-7-31(8-6-13-3-1-4-14(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/h1,3-4,9,11-12,15-16,18-19,23,33-34H,2,5-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1

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InChIKey

InChI 1.03HSCPXDPGPWYINM-NMNPZVDOSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6chh:
Structure of human NNMT in complex with bisubstrate inhibitor MS2756

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