Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

XJS : Summary

Code

XJS

One-letter code

X

Molecule name

2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-5-[12-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-3-ethyl-4,7,13,16-tetraoxo-3,8,12,17-tetraazaicos-19-yn-20-yl]uridine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.7.0 [[(2R,3S,5R)-5-[5-[3-[[4-[bis[3-[[4-(diethylamino)-4-oxo-butanoyl]amino]propyl]amino]-4-oxo-butanoyl]amino]prop-1-ynyl]-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Formula

C38 H63 N8 O20 P3

Formal charge

0

Molecular weight

1044.87 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(CC)CC
SMILES CACTVS 3.370 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.0 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCN(CC)C(=O)CCC(=O)NCCCN(CCCNC(=O)CCC(=O)N(CC)CC)C(=O)CCC(=O)NCC#CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C38H63N8O20P3/c1-5-43(6-2)33(51)16-13-31(49)40-20-10-22-45(23-11-21-41-32(50)14-17-34(52)44(7-3)8-4)35(53)18-15-30(48)39-19-9-12-27-25-46(38(55)42-37(27)54)36-24-28(47)29(64-36)26-63-68(59,60)66-69(61,62)65-67(56,57)58/h25,28-29,36,47H,5-8,10-11,13-24,26H2,1-4H3,(H,39,48)(H,40,49)(H,41,50)(H,59,60)(H,61,62)(H,42,54,55)(H2,56,57,58)/t28-,29+,36+/m0/s1

IUPAC InChI key

FRKZJUQJYOJKOB-CMUUVTEDSA-N
XJS

wwPDB Information

Atom count

132 (69 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned