Chemical Components in the PDB

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11I : Summary

Code

11I

One-letter code

X

Molecule name

methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)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-methylphenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

Formula

C25 H28 Cl N O4

Formal charge

0

Molecular weight

441.947 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2C)Cc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)OC)O
Canonical SMILES CACTVS 3.385 COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2C)Cc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)OC)\O

IUPAC InChI

InChI=1S/C25H28ClNO4/c1-18-5-3-4-6-20(18)17-27-13-11-25(12-14-27,16-19-7-9-21(26)10-8-19)23(29)15-22(28)24(30)31-2/h3-10,15,28H,11-14,16-17H2,1-2H3/b22-15-

IUPAC InChI key

PZKMJGGFECCDNI-JCMHNJIXSA-N
11I

wwPDB Information

Atom count

59 (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