Chemical Components in the PDB

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ZPV : Summary

Code

ZPV

One-letter code

X

Molecule name

N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-fluoro-4-(4-phenylpiperidine-1-sulfonyl)benzoyl]glycine
OpenEye OEToolkits 2.0.7 2-[[2-fluoranyl-4-(4-phenylpiperidin-1-yl)sulfonyl-phenyl]carbonylamino]ethanoic acid

Formula

C20 H21 F N2 O5 S

Formal charge

0

Molecular weight

420.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(C(=O)NCC(=O)O)c(F)c1)N1CCC(CC1)c1ccccc1
SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ccc(cc1F)[S](=O)(=O)N2CCC(CC2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2CCN(CC2)S(=O)(=O)c3ccc(c(c3)F)C(=O)NCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CNC(=O)c1ccc(cc1F)[S](=O)(=O)N2CCC(CC2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2CCN(CC2)S(=O)(=O)c3ccc(c(c3)F)C(=O)NCC(=O)O

IUPAC InChI

InChI=1S/C20H21FN2O5S/c21-18-12-16(6-7-17(18)20(26)22-13-19(24)25)29(27,28)23-10-8-15(9-11-23)14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,22,26)(H,24,25)

IUPAC InChI key

IOUTWRYTULEKGO-UHFFFAOYSA-N
ZPV

wwPDB Information

Atom count

50 (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