Chemical Components in the PDB

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LOY : Summary

Code

LOY

One-letter code

X

Molecule name

5'-deoxy-5'-[({(2R)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2R)-pyrrolidin-2-yl]ethyl}sulfonyl)amino]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-deoxy-5'-[({(2R)-2-({2-[(N-{(2R)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2R)-pyrrolidin-2-yl]ethyl}sulfonyl)amino]adenosine
OpenEye OEToolkits 2.0.7 (2~{R})-~{N}-[3-[2-[(1~{R})-2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-1-[(2~{R})-pyrrolidin-2-yl]ethyl]sulfanylethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-phosphooxy-butanamide

Formula

C27 H44 N9 O11 P S2

Formal charge

0

Molecular weight

765.796 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1C(CCC1)C(CS(=O)(=O)NCC4OC(n2cnc3c2ncnc3N)C(O)C4O)SCCNC(CCNC(C(C(COP(=O)=O)(C)C)O)=O)=O
SMILES CACTVS 3.385 CC(C)(CO[P](=O)=O)[CH](O)C(=O)NCCC(=O)NCCS[CH](C[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH]4CCCN4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)=O)C(C(=O)NCCC(=O)NCCSC(CS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C4CCCN4)O
Canonical SMILES CACTVS 3.385 CC(C)(CO[P](=O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@@H](C[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@H]4CCCN4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(COP(=O)=O)[C@H](C(=O)NCCC(=O)NCCS[C@@H](CS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H]4CCCN4)O

IUPAC InChI

InChI=1S/C27H44N9O11PS2/c1-27(2,12-46-48(42)43)22(40)25(41)31-7-5-18(37)30-8-9-49-17(15-4-3-6-29-15)11-50(44,45)35-10-16-20(38)21(39)26(47-16)36-14-34-19-23(28)32-13-33-24(19)36/h13-17,20-22,26,29,35,38-40H,3-12H2,1-2H3,(H,30,37)(H,31,41)(H2,28,32,33)/t15-,16-,17+,20-,21-,22+,26-/m1/s1

IUPAC InChI key

UUZQPBPCNSKBOR-NZQKSRFZSA-N
LOY

wwPDB Information

Atom count

94 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-07

Last modified at

2020-04-03

Status

Released

Obsoleted

Not Assigned