Chemical Components in the PDB

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FY9 : Summary

Code

FY9

One-letter code

X

Molecule name

(2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R},3~{R})-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one

Formula

C26 H32 N2 O5 S

Formal charge

0

Molecular weight

484.608 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)C[CH](O)[CH](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)CC(C(C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)C[C@H](O)[C@@H](N)C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(CO)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)C[C@@H]([C@H](C(=O)N1CCC(CC1)Cc2ccc(cc2)C#Cc3ccc(cc3)CO)N)O

IUPAC InChI

InChI=1S/C26H32N2O5S/c1-34(32,33)18-24(30)25(27)26(31)28-14-12-22(13-15-28)16-21-8-4-19(5-9-21)2-3-20-6-10-23(17-29)11-7-20/h4-11,22,24-25,29-30H,12-18,27H2,1H3/t24-,25+/m0/s1

IUPAC InChI key

RNBZGRMVKCFVJP-LOSJGSFVSA-N
FY9

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-08

Last modified at

2020-11-27

Status

Released

Obsoleted

Not Assigned