Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

867 : Summary

Code

867

One-letter code

X

Molecule name

methyl 6-[4-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl 6-[4-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

Formula

C30 H38 N10 O7

Formal charge

0

Molecular weight

650.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
SMILES OpenEye OEToolkits 2.0.7 COC(=O)c1cc2ccc(cc2c(c1)O)NC(=O)NCCCCNC(=N)NCCCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O
Canonical SMILES CACTVS 3.385 COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C(\NCCCCNC(=O)Nc1ccc2cc(cc(c2c1)O)C(=O)OC)/NCCC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

IUPAC InChI

InChI=1S/C30H38N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h6-7,11-15,21,23-24,27,41-43H,2-5,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/t21-,23-,24-,27-/m1/s1

IUPAC InChI key

DMXKZVDCWGJXLG-VBHAUSMQSA-N
867

wwPDB Information

Atom count

85 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-04

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned