Chemical Components in the PDB

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ZQ1 : Summary

Code

ZQ1

One-letter code

X

Molecule name

N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine
OpenEye OEToolkits 2.0.7 2-[[5-[4-(4-chlorophenyl)piperidin-1-yl]sulfonylpyridin-2-yl]carbonylamino]ethanoic acid

Formula

C19 H20 Cl N3 O5 S

Formal charge

0

Molecular weight

437.897 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(nc1)C(=O)NCC(=O)O)N1CCC(CC1)c1ccc(Cl)cc1
SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2CCN(CC2)S(=O)(=O)c3ccc(nc3)C(=O)NCC(=O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2CCN(CC2)S(=O)(=O)c3ccc(nc3)C(=O)NCC(=O)O)Cl

IUPAC InChI

InChI=1S/C19H20ClN3O5S/c20-15-3-1-13(2-4-15)14-7-9-23(10-8-14)29(27,28)16-5-6-17(21-11-16)19(26)22-12-18(24)25/h1-6,11,14H,7-10,12H2,(H,22,26)(H,24,25)

IUPAC InChI key

HIWYRXWPCQHOSO-UHFFFAOYSA-N
ZQ1

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-05-18

Last modified at

2021-06-04

Status

Released

Obsoleted

Not Assigned