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Summary Geometry Related PDB entries

N25

Summary

Name:	1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE
Formula:	C21 H27 N3 O8 S2
Formal charge:	0
Formula weight:	513.584 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethylhexahydropyrimidine-2-carboxamide
OpenEye OEToolkits	1.5.0	(1R,3S)-N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethyl-1,3-diazinane-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc(OC)cc1)N2C(N(CC(C)(C2)C)S(=O)(=O)c3ccc(OC)cc3)C(=O)NO
SMILES_CANONICAL	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)N2CC(C)(C)CN(C2C(=O)NO)[S](=O)(=O)c3ccc(OC)cc3
SMILES	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)N2CC(C)(C)CN(C2C(=O)NO)[S](=O)(=O)c3ccc(OC)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC1(C[N@](C([N@](C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C
SMILES	OpenEye OEToolkits	1.5.0	CC1(CN(C(N(C1)S(=O)(=O)c2ccc(cc2)OC)C(=O)NO)S(=O)(=O)c3ccc(cc3)OC)C
InChI	InChI	1.03	InChI=1S/C21H27N3O8S2/c1-21(2)13-23(33(27,28)17-9-5-15(31-3)6-10-17)20(19(25)22-26)24(14-21)34(29,30)18-11-7-16(32-4)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
InChIKey	InChI	1.03	MCSWSPNUKWMZHM-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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