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Summary Geometry Related PDB entries

0S1

Summary

Name:	N-((1R,2S)-2-allyl-4-oxocyclobutyl)-4-methylbenzenesulfonamide, bound form
Formula:	C14 H19 N O3 S
Formal charge:	0
Formula weight:	281.371 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1R,2S,4S)-2-hydroxy-4-(prop-2-en-1-yl)cyclobutyl]-4-methylbenzenesulfonamide
OpenEye OEToolkits	1.7.6	4-methyl-N-[(1R,2S,4S)-2-oxidanyl-4-prop-2-enyl-cyclobutyl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(NC1C(C\C=C)CC1O)c2ccc(cc2)C
InChI	InChI	1.03	InChI=1S/C14H19NO3S/c1-3-4-11-9-13(16)14(11)15-19(17,18)12-7-5-10(2)6-8-12/h3,5-8,11,13-16H,1,4,9H2,2H3/t11-,13-,14+/m0/s1
InChIKey	InChI	1.03	KFIWUGSQQLTLIY-FPMFFAJLSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1)[S](=O)(=O)N[C@H]2[C@@H](O)C[C@@H]2CC=C
SMILES	CACTVS	3.370	Cc1ccc(cc1)[S](=O)(=O)N[CH]2[CH](O)C[CH]2CC=C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)S(=O)(=O)N[C@@H]2[C@H](C[C@@H]2O)CC=C
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc(cc1)S(=O)(=O)NC2C(CC2O)CC=C

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