Chemical Components in the PDB

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MYD : Summary

Code

MYD

One-letter code

X

Molecule name

{[5-(6-AMINO-PURIN-7-YL)-3,4-DIHYDROXY-TETRAHYDRO-FURAN-2-YLMETHOXY]-HYDROXY-PHOSPHORYLMETHYL}-PHOSPHONIC ACID MONO-[2-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDRO-ISOBENZOFURAN-5-YL)-ETHYL] ESTER

Synonyms

C2-MYCOPHENOLIC ADENINE DINUCLEOTIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(R)-hydroxy({(S)-hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]adenosine
OpenEye OEToolkits 1.5.0 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methyl-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)ethoxy]phosphinic acid

Formula

C23 H29 N5 O13 P2

Formal charge

0

Molecular weight

645.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5OCc1c5c(O)c(c(OC)c1C)CCOP(=O)(O)CP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
SMILES CACTVS 3.341 COc1c(C)c2COC(=O)c2c(O)c1CCO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(c(c(c1OC)CCOP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)OC2
Canonical SMILES CACTVS 3.341 COc1c(C)c2COC(=O)c2c(O)c1CCO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(c(c(c1OC)CCO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)OC2

IUPAC InChI

InChI=1S/C23H29N5O13P2/c1-10-12-5-38-23(32)14(12)16(29)11(19(10)37-2)3-4-39-42(33,34)9-43(35,36)40-6-13-17(30)18(31)22(41-13)28-8-27-15-20(24)25-7-26-21(15)28/h7-8,13,17-18,22,29-31H,3-6,9H2,1-2H3,(H,33,34)(H,35,36)(H2,24,25,26)/t13-,17-,18-,22-/m1/s1

IUPAC InChI key

AMYUZLUBFKOUEX-JKWAKEATSA-N
MYD

wwPDB Information

Atom count

72 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned