Chemical Components in the PDB

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YPC : Summary

Code

YPC

One-letter code

X

Molecule name

S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine

Systematic names

ProgramVersionName
ACDLabs 12.01 S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
OpenEye OEToolkits 2.0.7 (2~{S})-3-[(2~{S})-3-hexadecanoyloxy-2-tridecanoyloxy-propyl]sulfanyl-2-(pentadecanoylamino)propanoic acid

Formula

C50 H95 N O7 S

Formal charge

0

Molecular weight

854.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C(=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[CH](CSC[CH](NC(=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)CCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCCC)C(O)=O)OC(=O)CCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CSC[C@H](C(=O)O)NC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

IUPAC InChI

InChI=1S/C50H95NO7S/c1-4-7-10-13-16-19-22-24-26-29-31-34-37-40-48(53)57-42-45(58-49(54)41-38-35-32-28-21-18-15-12-9-6-3)43-59-44-46(50(55)56)51-47(52)39-36-33-30-27-25-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)(H,55,56)/t45-,46+/m0/s1

IUPAC InChI key

LRDSOWCGPSRBHX-CRCOQUFZSA-N
YPC

wwPDB Information

Atom count

154 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-09

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned