Chemical Components in the PDB

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1I6 : Summary

Code

1I6

One-letter code

X

Molecule name

methyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)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-[(3-methoxyphenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

Formula

C25 H28 Cl N O5

Formal charge

0

Molecular weight

457.947 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)CN2CCC(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)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)OC)\O

IUPAC InChI

InChI=1S/C25H28ClNO5/c1-31-21-5-3-4-19(14-21)17-27-12-10-25(11-13-27,16-18-6-8-20(26)9-7-18)23(29)15-22(28)24(30)32-2/h3-9,14-15,28H,10-13,16-17H2,1-2H3/b22-15-

IUPAC InChI key

IXSRRBIOQJQPCE-JCMHNJIXSA-N
1I6

wwPDB Information

Atom count

60 (32 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