Chemical Components in the PDB

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H17 : Summary

Code

H17

One-letter code

X

Molecule name

2-{3-[(2R)-1-acryloylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{3-[(2R)-1-acryloylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide
OpenEye OEToolkits 2.0.6 ~{N}-(3-chlorophenyl)-2-[3-[(2~{R})-1-prop-2-enoylpyrrolidin-2-yl]phenyl]ethanamide

Formula

C21 H21 Cl N2 O2

Formal charge

0

Molecular weight

368.857 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(Cc2cccc(C1CCCN1C(=O)[C@H]=C)c2)=O)c3cccc(c3)Cl
SMILES CACTVS 3.385 Clc1cccc(NC(=O)Cc2cccc(c2)[CH]3CCCN3C(=O)C=C)c1
SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)N1CCCC1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Clc1cccc(NC(=O)Cc2cccc(c2)[C@H]3CCCN3C(=O)C=C)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 C=CC(=O)N1CCC[C@@H]1c2cccc(c2)CC(=O)Nc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C21H21ClN2O2/c1-2-21(26)24-11-5-10-19(24)16-7-3-6-15(12-16)13-20(25)23-18-9-4-8-17(22)14-18/h2-4,6-9,12,14,19H,1,5,10-11,13H2,(H,23,25)/t19-/m1/s1

IUPAC InChI key

HVSHMSOMUBRQOZ-LJQANCHMSA-N
H17

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-08

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned