Chemical Components in the PDB

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33A : Summary

Code

33A

One-letter code

X

Molecule name

N-BENZYL-4-[4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL]-1H-PYRROLE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.5.0 4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(phenylmethyl)-1H-pyrrole-2-carboxamide

Formula

C21 H17 Cl N4 O

Formal charge

0

Molecular weight

376.839 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NCc1ccccc1)c4cc(c3nncc3c2cc(Cl)ccc2)cn4
SMILES CACTVS 3.341 Clc1cccc(c1)c2c[nH]nc2c3c[nH]c(c3)C(=O)NCc4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(c[nH]n3)c4cccc(c4)Cl
Canonical SMILES CACTVS 3.341 Clc1cccc(c1)c2c[nH]nc2c3c[nH]c(c3)C(=O)NCc4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CNC(=O)c2cc(c[nH]2)c3c(c[nH]n3)c4cccc(c4)Cl

IUPAC InChI

InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)

IUPAC InChI key

PDJZASCRQRBYQS-UHFFFAOYSA-N
33A

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned