Chemical Components in the PDB

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IA3 : Summary

Code

IA3

One-letter code

X

Molecule name

methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (~{Z})-4-[4-[(4-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

Formula

C24 H25 Cl F N O4

Formal charge

0

Molecular weight

445.911 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(cc3)Cl)O
Canonical SMILES CACTVS 3.385 COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(cc3)Cl)/O

IUPAC InChI

InChI=1S/C24H25ClFNO4/c1-31-23(30)21(28)14-22(29)24(15-17-6-8-19(25)9-7-17)10-12-27(13-11-24)16-18-4-2-3-5-20(18)26/h2-9,14,28H,10-13,15-16H2,1H3/b21-14-

IUPAC InChI key

OJDSGFRNRSWSOM-STZFKDTASA-N
IA3

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-01

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned