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- ChemComp-VJB: bdaGDP -

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Basic information

EntryDatabase: PDB chemical components / ID: VJB
NameName: bdagdp
Synonyms: [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] ~{N}-[4-(propanoylamino)butyl]carbamate

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Chemical information

Composition
Formula: C18H29N7O13P2 / Number of atoms: 69 / Formula weight: 613.409 / Formal charge: 0
Others

7ok4

Type: non-polymer / PDB classification: HETAIN / Three letter code: VJB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OK4
History
Create componentMay 18, 2021
Initial releaseAug 3, 2022
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

CACTVS 3.385CCC(=O)NCCCCNC(=O)O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23
OpenEye OEToolkits 2.0.7CCC(=O)NCCCCNC(=O)OC1C(OC(C1O)n2cnc3c2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CCC(=O)NCCCCNC(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)N=C(N)Nc23
OpenEye OEToolkits 2.0.7CCC(=O)NCCCCNC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C18H29N7O13P2/c1-2-10(26)20-5-3-4-6-21-18(29)37-13-9(7-35-40(33,34)38-39(30,31)32)36-16(12(13)27)25-8-22-11-14(25)23-17(19)24-15(11)28/h8-9,12-13,16,27H,2-7H2,1H3,(H,20,26)(H,21,29)(H,33,34)(H2,30,31,32)(H3,19,23,24,28)/t9-,12-,13-,16-/m1/s1

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InChIKey

InChI 1.03AUZGVMRTRAGZKN-RVXWVPLUSA-N

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PDB entries

Showing all 1 items

PDB-7ok4:
Crystal Structure of KRasG13C in Complex with Nucleotide-based covalent Inhibitor bdaGDP

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