Chemical Components in the PDB

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JQK : Summary

Code

JQK

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[(16~{R})-11,12,14,14-tetramethyl-5-oxidanyl-3-oxidanylidene-16-(2-phenylethyl)-1,4,6,8-tetrazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-2(7),5,9(17),10,12-pentaen-8-yl]pentyl] dihydrogen phosphate

Formula

C30 H39 N4 O9 P

Formal charge

0

Molecular weight

630.626 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)C3=C(N4[CH](CCc5ccccc5)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c3c(c1C)C(CC(N3C4=C(N2CC(C(C(COP(=O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C)C
Canonical SMILES CACTVS 3.385 Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)C3=C(N4[C@H](CCc5ccccc5)CC(C)(C)c(c1C)c24)C(=O)NC(=N3)O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc2c3c(c1C)C(C[C@H](N3C4=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)N=C(NC4=O)O)CCc5ccccc5)(C)C

IUPAC InChI

InChI=1S/C30H39N4O9P/c1-16-12-20-24-23(17(16)2)30(3,4)13-19(11-10-18-8-6-5-7-9-18)34(24)25-27(31-29(39)32-28(25)38)33(20)14-21(35)26(37)22(36)15-43-44(40,41)42/h5-9,12,19,21-22,26,35-37H,10-11,13-15H2,1-4H3,(H2,40,41,42)(H2,31,32,38,39)/t19-,21+,22-,26+/m1/s1

IUPAC InChI key

XFXQWHPAGKZXHS-MRESPNAKSA-N
JQK

wwPDB Information

Atom count

83 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-20

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned