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Summary Geometry PCM/PTM Related PDB entries

A1H7T

Summary

Name:	2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile
Formula:	C16 H18 N4 O3 S2
Formal charge:	0
Formula weight:	378.469 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H18N4O3S2/c1-11-15(21)19(2)7-8-20(11)16-14(18-10-24-16)25(22,23)13-6-4-3-5-12(13)9-17/h3-6,11,18H,7-8,10H2,1-2H3/t11-/m1/s1
InChIKey	InChI	1.06	HLDSSZGQRKEKAO-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1N(CCN(C)C1=O)C2=C(NCS2)[S](=O)(=O)c3ccccc3C#N
SMILES	CACTVS	3.385	C[CH]1N(CCN(C)C1=O)C2=C(NCS2)[S](=O)(=O)c3ccccc3C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1C(=O)N(CCN1C2=C(NCS2)S(=O)(=O)c3ccccc3C#N)C
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)N(CCN1C2=C(NCS2)S(=O)(=O)c3ccccc3C#N)C

255900

PDB entries from 2026-07-01

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