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Summary Geometry Related PDB entries

ORC

Summary

Name:	(R)-N-[1-[4-(3,5-DIMETHYLISOXAZOL-4-YL)PHENYL]ETHYL]-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE
Formula:	C18 H21 N3 O4 S
Formal charge:	0
Formula weight:	375.442 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{(1R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
OpenEye OEToolkits	1.9.2	N-[(1R)-1-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]ethyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2c(onc2C)C)cc3)C
InChI	InChI	1.03	InChI=1S/C18H21N3O4S/c1-10(21-26(22,23)18-12(3)20-25-14(18)5)15-6-8-16(9-7-15)17-11(2)19-24-13(17)4/h6-10,21H,1-5H3/t10-/m1/s1
InChIKey	InChI	1.03	QXPXDFCURRGQGI-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3c(C)onc3C
SMILES	CACTVS	3.385	C[CH](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3c(C)onc3C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc(cc2)[C@@H](C)NS(=O)(=O)c3c(noc3C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc(cc2)C(C)NS(=O)(=O)c3c(noc3C)C

223532

PDB entries from 2024-08-07

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