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Summary Geometry Related PDB entries

4C6

Summary

Name:	3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
Formula:	C22 H25 N3 O5 S
Formal charge:	0
Formula weight:	443.516 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,5-dimethyl-N-{2-[4-(4-methylbenzyl)piperidin-1-yl]-3,4-dioxocyclobut-1-en-1-yl}-1,2-oxazole-4-sulfonamide
OpenEye OEToolkits	1.9.2	3,5-dimethyl-N-[2-[4-[(4-methylphenyl)methyl]piperidin-1-yl]-3,4-bis(oxidanylidene)cyclobuten-1-yl]-1,2-oxazole-4-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4(NS(c1c(C)onc1C)(=O)=O)=C(N3CCC(Cc2ccc(cc2)C)CC3)C(=O)C4=O
InChI	InChI	1.03	InChI=1S/C22H25N3O5S/c1-13-4-6-16(7-5-13)12-17-8-10-25(11-9-17)19-18(20(26)21(19)27)24-31(28,29)22-14(2)23-30-15(22)3/h4-7,17,24H,8-12H2,1-3H3
InChIKey	InChI	1.03	DJQHTHRCUXNHLQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(CC2CCN(CC2)C3=C(N[S](=O)(=O)c4c(C)onc4C)C(=O)C3=O)cc1
SMILES	CACTVS	3.385	Cc1ccc(CC2CCN(CC2)C3=C(N[S](=O)(=O)c4c(C)onc4C)C(=O)C3=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)CC2CCN(CC2)C3=C(C(=O)C3=O)NS(=O)(=O)c4c(noc4C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1)CC2CCN(CC2)C3=C(C(=O)C3=O)NS(=O)(=O)c4c(noc4C)C

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