Chemical Components in the PDB

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82A : Summary

Code

82A

One-letter code

X

Molecule name

(S)-N-(1-(3-CHLORO-4-FLUOROPHENYL)-2-HYDROXYETHYL)-4-(4-(3-CHLOROPHENYL)-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.5.0 N-[(1S)-1-(3-chloro-4-fluoro-phenyl)-2-hydroxy-ethyl]-4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-1H-pyrrole-2-carboxamide

Formula

C22 H17 Cl2 F N4 O2

Formal charge

0

Molecular weight

459.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1Cl)C(NC(=O)c4cc(c3nncc3c2cc(Cl)ccc2)cn4)CO
SMILES CACTVS 3.341 OC[CH](NC(=O)c1[nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)NC(CO)c4ccc(c(c4)Cl)F
Canonical SMILES CACTVS 3.341 OC[C@@H](NC(=O)c1[nH]cc(c1)c2n[nH]cc2c3cccc(Cl)c3)c4ccc(F)c(Cl)c4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Cl)c2c[nH]nc2c3cc([nH]c3)C(=O)N[C@H](CO)c4ccc(c(c4)Cl)F

IUPAC InChI

InChI=1S/C22H17Cl2FN4O2/c23-15-3-1-2-12(6-15)16-10-27-29-21(16)14-8-19(26-9-14)22(31)28-20(11-30)13-4-5-18(25)17(24)7-13/h1-10,20,26,30H,11H2,(H,27,29)(H,28,31)/t20-/m1/s1

IUPAC InChI key

YMUYGRBBEDYUOP-HXUWFJFHSA-N
82A

wwPDB Information

Atom count

48 (31 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