Chemical Components in the PDB

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VJB : Summary

Code

VJB

One-letter code

X

Molecule name

bdaGDP

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(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

Formula

C18 H29 N7 O13 P2

Formal charge

0

Molecular weight

613.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=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
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)NCCCCNC(=O)OC1C(OC(C1O)n2cnc3c2NC(=NC3=O)N)COP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 CCC(=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
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=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

IUPAC InChI

InChI=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

IUPAC InChI key

AUZGVMRTRAGZKN-RVXWVPLUSA-N
VJB

wwPDB Information

Atom count

69 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-18

Last modified at

2022-07-29

Status

Released

Obsoleted

Not Assigned