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Summary Geometry Related PDB entries

PN0

Summary

Name:	Prinomastat
Synonyms:	(3S)-N-hydroxy-2,2-dimethyl-4-{[4-(pyridin-4-yloxy)phenyl]sulfonyl}thiomorpholine-3-carboxamide
Formula:	C18 H21 N3 O5 S2
Formal charge:	0
Formula weight:	423.506 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c3ccc(Oc2ccncc2)cc3
SMILES_CANONICAL	CACTVS	3.370	CC1(C)SCCN([C@H]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2
SMILES	CACTVS	3.370	CC1(C)SCCN([CH]1C(=O)NO)[S](=O)(=O)c2ccc(Oc3ccncc3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC1([C@@H](N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C
SMILES	OpenEye OEToolkits	1.7.0	CC1(C(N(CCS1)S(=O)(=O)c2ccc(cc2)Oc3ccncc3)C(=O)NO)C
InChI	InChI	1.03	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
InChIKey	InChI	1.03	YKPYIPVDTNNYCN-INIZCTEOSA-N

222415

PDB entries from 2024-07-10

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