Chemical Components in the PDB

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IA5 : Summary

Code

IA5

One-letter code

X

Molecule name

methyl (Z)-4-(1-(3-bromobenzyl)-4-(4-chlorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (~{Z})-4-[1-[(3-bromophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

Formula

C24 H25 Br Cl N O4

Formal charge

0

Molecular weight

506.817 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Br)Cc3ccc(cc3)Cl)O
Canonical SMILES CACTVS 3.385 COC(=O)/C(O)=C/C(=O)C1(CCN(CC1)Cc2cccc(Br)c2)Cc3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2)Br)Cc3ccc(cc3)Cl)/O

IUPAC InChI

InChI=1S/C24H25BrClNO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-20(26)8-6-17)9-11-27(12-10-24)16-18-3-2-4-19(25)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-

IUPAC InChI key

JHRSHKBIJLKHAY-STZFKDTASA-N
IA5

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