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- ChemComp-YRJ: 3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta... -

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Basic information

EntryDatabase: PDB chemical components / ID: YRJ
NameName: 3-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium

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Chemical information

Composition
Formula: C18H22N4O10P / Number of atoms: 55 / Formula weight: 485.362 / Formal charge: 1
Others

7m6k

Type: non-polymer / PDB classification: HETAIN / Three letter code: YRJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M6K
History
Create componentMar 26, 2021
Initial releaseFeb 2, 2022
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 12.01[O-][N+](=O)c1ccc(cc1)NC(=O)NCc1ccc[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)c2
OpenEye OEToolkits 2.0.7c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)[n+]2cccc(CNC(=O)Nc3ccc(cc3)[N+]([O-])=O)c2
OpenEye OEToolkits 2.0.7c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CNC(=O)Nc3ccc(cc3)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C18H21N4O10P/c23-15-14(10-31-33(28,29)30)32-17(16(15)24)21-7-1-2-11(9-21)8-19-18(25)20-12-3-5-13(6-4-12)22(26)27/h1-7,9,14-17,23-24H,8,10H2,(H3-,19,20,25,28,29,30)/p+1/t14-,15-,16-,17-/m1/s1

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InChIKey

InChI 1.03OCUAXUHZRNUDEK-QBPKDAKJSA-O

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SYSTEMATIC NAME

ACDLabs 12.013-({[(4-nitrophenyl)carbamoyl]amino}methyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridin-1-ium
OpenEye OEToolkits 2.0.7[(2~{R},3~{S},4~{R},5~{R})-5-[3-[[(4-nitrophenyl)carbamoylamino]methyl]pyridin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-7m6k:
Crystal structure of the ARM domain from Drosophila SARM1 in complex with VMN

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