Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Y24 : Summary

Code

Y24

One-letter code

X

Molecule name

1,1',1'',1''',1''''-[(3R,5S,7S,9R)-decane-1,3,5,7,9-pentayl]penta(pyrrolidin-2-one)

Systematic names

ProgramVersionName
ACDLabs 12.01 1,1',1'',1''',1''''-[(3R,5S,7S,9R)-decane-1,3,5,7,9-pentayl]penta(pyrrolidin-2-one)
OpenEye OEToolkits 2.0.7 1-[(3~{R},5~{S},7~{S},9~{R})-3,5,7,9-tetrakis(2-oxidanylidenepyrrolidin-1-yl)decyl]pyrrolidin-2-one

Formula

C30 H47 N5 O5

Formal charge

0

Molecular weight

557.725 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(N1CCCC1=O)CC(CC(CC(N2CCCC2=O)CCN3CCCC3=O)N4C(=O)CCC4)N5CCCC5=O
SMILES CACTVS 3.385 C[CH](C[CH](C[CH](C[CH](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O
SMILES OpenEye OEToolkits 2.0.7 CC(CC(CC(CC(CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O
Canonical SMILES CACTVS 3.385 C[C@H](C[C@@H](C[C@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C[C@@H](C[C@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O

IUPAC InChI

InChI=1S/C30H47N5O5/c1-22(32-14-3-8-27(32)37)19-24(34-16-5-10-29(34)39)21-25(35-17-6-11-30(35)40)20-23(33-15-4-9-28(33)38)12-18-31-13-2-7-26(31)36/h22-25H,2-21H2,1H3/t22-,23-,24+,25+/m1/s1

IUPAC InChI key

NCEAZVHIMHJKAN-NGSHPTGOSA-N
Y24

wwPDB Information

Atom count

87 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-27

Last modified at

2021-02-05

Status

Released

Obsoleted

Not Assigned