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A4Y : Summary

Code

A4Y

One-letter code

X

Molecule name

(2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid
OpenEye OEToolkits 2.0.6 (2~{S},3~{S})-3-[(3~{S},5~{R},6~{S})-6,12-dimethyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.0^{3,7}]trideca-1(9),10,12-trien-3-yl]-2-methyl-2,3-bis(oxidanyl)butanoic acid

Formula

C17 H28 N4 O11 P2 S

Formal charge

0

Molecular weight

558.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC3C(N2Cc1cnc(C)nc1NC2(C(O)(C(O)(C(O)=O)C)C)S3)C)OP(O)(=O)OP(O)(O)=O
SMILES CACTVS 3.385 C[CH]1[CH](CCO[P](O)(=O)O[P](O)(O)=O)S[C]2(Nc3nc(C)ncc3CN12)[C](C)(O)[C](C)(O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1ncc2c(n1)NC3(N(C2)C(C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)(C(C)(C(=O)O)O)O
Canonical SMILES CACTVS 3.385 C[C@H]1[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)S[C@]2(Nc3nc(C)ncc3CN12)[C@@](C)(O)[C@](C)(O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ncc2c(n1)N[C@]3(N(C2)[C@H]([C@H](S3)CCOP(=O)(O)OP(=O)(O)O)C)[C@](C)([C@@](C)(C(=O)O)O)O

IUPAC InChI

InChI=1S/C17H28N4O11P2S/c1-9-12(5-6-31-34(29,30)32-33(26,27)28)35-17(16(4,25)15(3,24)14(22)23)20-13-11(8-21(9)17)7-18-10(2)19-13/h7,9,12,24-25H,5-6,8H2,1-4H3,(H,22,23)(H,29,30)(H,18,19,20)(H2,26,27,28)/t9-,12+,15+,16-,17-/m0/s1

IUPAC InChI key

AMCOUTJLRZHMEE-PLEBXABZSA-N
A4Y

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-06

Last modified at

2018-07-06

Status

Released

Obsoleted

Not Assigned