Chemical Components in the PDB

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MYM : Summary

Code

MYM

One-letter code

X

Molecule name

S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,12alpha)-7-hydroxyatis-16-ene-18-thioate

Systematic names

ProgramVersionName
ACDLabs 12.01 S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (5beta,7alpha,8alpha,10alpha,12alpha)-7-hydroxyatis-16-ene-18-thioate

Formula

C31 H51 N2 O9 P S

Formal charge

0

Molecular weight

658.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CNC(CCNC(C(C(COP(O)(O)=O)(C)C)O)=O)=O)SC(=O)C1(C)CCCC4(C)C1CC(O)C32C4CC(/C(C2)=C)CC3
SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)[C]1(C)CCC[C]2(C)[CH]1C[CH](O)[C]34CC[CH](C[CH]23)C(=C)C4
SMILES OpenEye OEToolkits 2.0.7 CC12CCCC(C1CC(C34C2CC(CC3)C(=C)C4)O)(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)[C@@]34CC[C@@H](C[C@@H]23)C(=C)C4
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@]12CCC[C@@]([C@H]1C[C@H]([C@]34[C@H]2C[C@H](CC3)C(=C)C4)O)(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C31H51N2O9PS/c1-19-17-31-11-7-20(19)15-22(31)29(4)9-6-10-30(5,21(29)16-23(31)34)27(38)44-14-13-32-24(35)8-12-33-26(37)25(36)28(2,3)18-42-43(39,40)41/h20-23,25,34,36H,1,6-18H2,2-5H3,(H,32,35)(H,33,37)(H2,39,40,41)/t20-,21-,22-,23+,25-,29+,30+,31+/m0/s1

IUPAC InChI key

PHQDCKXVLPNCFQ-HHFPKWFXSA-N
MYM

wwPDB Information

Atom count

95 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-24

Last modified at

2019-07-19

Status

Released

Obsoleted

Not Assigned