Chemical Components in the PDB

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Y3T : Summary

Code

Y3T

One-letter code

X

Molecule name

N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-chloro-4-fluorophenyl)-3-[4-(dimethylamino)butanamido]-4-methoxybenzamide
OpenEye OEToolkits 2.0.7 ~{N}-(3-chloranyl-4-fluoranyl-phenyl)-3-[4-(dimethylamino)butanoylamino]-4-methoxy-benzamide

Formula

C20 H23 Cl F N3 O3

Formal charge

0

Molecular weight

407.866 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(NC(=O)c2ccc(OC)c(NC(=O)CCCN(C)C)c2)cc1Cl
SMILES CACTVS 3.385 COc1ccc(cc1NC(=O)CCCN(C)C)C(=O)Nc2ccc(F)c(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O)Nc2ccc(c(c2)Cl)F
Canonical SMILES CACTVS 3.385 COc1ccc(cc1NC(=O)CCCN(C)C)C(=O)Nc2ccc(F)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCCC(=O)Nc1cc(ccc1OC)C(=O)Nc2ccc(c(c2)Cl)F

IUPAC InChI

InChI=1S/C20H23ClFN3O3/c1-25(2)10-4-5-19(26)24-17-11-13(6-9-18(17)28-3)20(27)23-14-7-8-16(22)15(21)12-14/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,27)(H,24,26)

IUPAC InChI key

VFCRGORDSAIMRG-UHFFFAOYSA-N
Y3T

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-03

Last modified at

2024-02-23

Status

Released

Obsoleted

Not Assigned