Chemical Components in the PDB

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EDB : Summary

Code

EDB

One-letter code

X

Molecule name

2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-thiophen-2-yl-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{3-[(5E)-5-{[(2,3-dichlorophenyl)carbamoyl]imino}-3-(thiophen-2-yl)-2,5-dihydro-1H-pyrazol-1-yl]phenyl}acetamide
OpenEye OEToolkits 1.7.0 2-[3-[(3E)-3-[(2,3-dichlorophenyl)carbamoylimino]-5-thiophen-2-yl-1H-pyrazol-2-yl]phenyl]ethanamide

Formula

C22 H17 Cl2 N5 O2 S

Formal charge

0

Molecular weight

486.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1Cl)NC(=O)/N=C3/N(NC(c2sccc2)=C3)c4cc(ccc4)CC(=O)N
SMILES CACTVS 3.370 NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)N2C(=NC(=O)Nc3cccc(c3Cl)Cl)C=C(N2)c4cccs4)CC(=O)N
Canonical SMILES CACTVS 3.370 NC(=O)Cc1cccc(c1)N2NC(=CC2=NC(=O)Nc3cccc(Cl)c3Cl)c4sccc4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)N2/C(=N/C(=O)Nc3cccc(c3Cl)Cl)/C=C(N2)c4cccs4)CC(=O)N

IUPAC InChI

InChI=1S/C22H17Cl2N5O2S/c23-15-6-2-7-16(21(15)24)26-22(31)27-20-12-17(18-8-3-9-32-18)28-29(20)14-5-1-4-13(10-14)11-19(25)30/h1-10,12,28H,11H2,(H2,25,30)(H,26,31)/b27-20+

IUPAC InChI key

YEVPKQHEAVIPSH-NHFJDJAPSA-N
EDB

wwPDB Information

Atom count

49 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-06-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned