Chemical Components in the PDB

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PN0 : Summary

Code

PN0

One-letter code

X

Molecule name

Prinomastat

Synonyms

(3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide
OpenEye OEToolkits 1.7.0 (3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonyl-thiomorpholine-3-carboxamide

Formula

C18 H21 N3 O5 S2

Formal charge

0

Molecular weight

423.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c3ccc(Oc2ccncc2)cc3
SMILES CACTVS 3.370 CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2
SMILES OpenEye OEToolkits 1.7.0 CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C
Canonical SMILES CACTVS 3.370 CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C

IUPAC InChI

InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1

IUPAC InChI key

YKPYIPVDTNNYCN-INIZCTEOSA-N
PN0

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-10

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned