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Summary Geometry Related PDB entries

MM3

Summary

Name:	N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
Formula:	C15 H22 N2 O5 S2
Formal charge:	0
Formula weight:	374.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(3R)-N-hydroxy-4-[(4-methoxyphenyl)sulfonyl]-2,2-dimethyl-1,4-thiazepane-3-carboxamide
OpenEye OEToolkits	1.5.0	(3R,4R)-N-hydroxy-4-(4-methoxyphenyl)sulfonyl-2,2-dimethyl-1,4-thiazepane-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N1C(C(=O)NO)C(SCCC1)(C)C)c2ccc(OC)cc2
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO
SMILES	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)N2CCCSC(C)(C)[CH]2C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1([C@H]([N@@](CCCS1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)C
SMILES	OpenEye OEToolkits	1.5.0	CC1(C(N(CCCS1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)C
InChI	InChI	1.03	InChI=1S/C15H22N2O5S2/c1-15(2)13(14(18)16-19)17(9-4-10-23-15)24(20,21)12-7-5-11(22-3)6-8-12/h5-8,13,19H,4,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1
InChIKey	InChI	1.03	CYYCSKFJEOSZTF-CYBMUJFWSA-N

224931

数据于2024-09-11公开中

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