Chemical Components in the PDB

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94K : Summary

Code

94K

One-letter code

X

Molecule name

~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-5-(2-chlorophenyl)-2-methyl-thiophene-3-carboxamide

Formula

C20 H19 Cl N2 O S

Formal charge

0

Molecular weight

370.896 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1sc(cc1C(=O)N[CH](CN)c2ccccc2)c3ccccc3Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cc(s1)c2ccccc2Cl)C(=O)NC(CN)c3ccccc3
Canonical SMILES CACTVS 3.385 Cc1sc(cc1C(=O)N[C@@H](CN)c2ccccc2)c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cc(s1)c2ccccc2Cl)C(=O)N[C@@H](CN)c3ccccc3

IUPAC InChI

InChI=1S/C20H19ClN2OS/c1-13-16(11-19(25-13)15-9-5-6-10-17(15)21)20(24)23-18(12-22)14-7-3-2-4-8-14/h2-11,18H,12,22H2,1H3,(H,23,24)/t18-/m0/s1

IUPAC InChI key

GEDDMFGBKRREEU-SFHVURJKSA-N
94K

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-18

Last modified at

2017-07-07

Status

Released

Obsoleted

Not Assigned