Chemical Components in the PDB

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I0N : Summary

Code

I0N

One-letter code

X

Molecule name

methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

Systematic names

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

Formula

C24 H26 Cl N O4

Formal charge

0

Molecular weight

427.921 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)O
Canonical SMILES CACTVS 3.385 COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)/O

IUPAC InChI

InChI=1S/C24H26ClNO4/c1-30-23(29)21(27)15-22(28)24(16-18-7-9-20(25)10-8-18)11-13-26(14-12-24)17-19-5-3-2-4-6-19/h2-10,15,27H,11-14,16-17H2,1H3/b21-15-

IUPAC InChI key

QGXILXUBWNCVNY-QNGOZBTKSA-N
I0N

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-28

Last modified at

2022-02-11

Status

Released

Obsoleted

Not Assigned