ChemComp-Y9Z: 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(h...

Basic information

• Entry: Database: PDB chemical components / ID: Y9Z
• Name: Name: 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine

Chemical information

Composition

Formula: C₁₄H₂₂N₆O₁₂P₂ / Number of atoms: 56 / Formula weight: 528.305 / Formal charge: 0

Others

4nmm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y9Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NMM

History

Create component	Dec 27, 2013
Other modification	Jan 21, 2014
Initial release	Jun 4, 2014

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Details

SMILES

• ACDLabs 12.01: O=P(OCCNC(=O)C)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
• CACTVS 3.385: CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC(=Nc23)N
• OpenEye OEToolkits 1.7.6: CC(=O)NCCOP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2N=C(NC3=O)N)O)O

SMILES CANONICAL

• CACTVS 3.385: CC(=O)NCCO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N
• OpenEye OEToolkits 1.7.6: CC(=O)NCCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)O

InChI

• InChI 1.03: InChI=1S/C14H22N6O12P2/c1-6(21)16-2-3-29-33(25,26)32-34(27,28)30-4-7-9(22)10(23)13(31-7)20-5-17-8-11(20)18-14(15)19-12(8)24/h5,7,9-10,13,22-23H,2-4H2,1H3,(H,16,21)(H,25,26)(H,27,28)(H3,15,18,19,24)/t7-,9-,10-,13-/m1/s1

InChIKey

• InChI 1.03: TYLRZOMDDNITEE-QYVSTXNMSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5'-O-[(S)-{[(S)-[2-(acetylamino)ethoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
• OpenEye OEToolkits 1.7.6: [2-acetamidoethoxy(oxidanyl)phosphoryl] [(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

PDB entries

Showing all 1 items

PDB-4nmm:
Crystal Structure of a G12C Oncogenic Variant of Human KRas Bound to a Novel GDP Competitive Covalent Inhibitor