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Summary Geometry Related PDB entries

RHJ

Summary

Name:	cyclobutyl[(3aS,4R,5R,7S,8aS)-4,5-dihydroxyhexahydro-1H-3a,7-epoxycyclohepta[c]pyrrol-2(3H)-yl]methanone
Formula:	C14 H21 N O4
Formal charge:	0
Formula weight:	267.321 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	cyclobutyl[(3aS,4R,5R,7S,8aS)-4,5-dihydroxyhexahydro-1H-3a,7-epoxycyclohepta[c]pyrrol-2(3H)-yl]methanone
OpenEye OEToolkits	2.0.7	[(1~{S},5~{S},7~{S})-9,10-bis(oxidanyl)-11-oxa-3-azatricyclo[5.3.1.0^{1,5}]undecan-3-yl]-cyclobutyl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CC2CC3CC(O)C(O)C2(C1)O3)C1CCC1
InChI	InChI	1.06	InChI=1S/C14H21NO4/c16-11-5-10-4-9-6-15(13(18)8-2-1-3-8)7-14(9,19-10)12(11)17/h8-12,16-17H,1-7H2/t9-,10-,11?,12?,14+/m0/s1
InChIKey	InChI	1.06	BYVLFJJVWOHEND-JCCXBDGPSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1C[C@@H]2C[C@H]3CN(C[C@]3(O2)[C@@H]1O)C(=O)C4CCC4
SMILES	CACTVS	3.385	O[CH]1C[CH]2C[CH]3CN(C[C]3(O2)[CH]1O)C(=O)C4CCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CC(C1)C(=O)N2C[C@@H]3C[C@H]4CC(C([C@]3(C2)O4)O)O
SMILES	OpenEye OEToolkits	2.0.7	C1CC(C1)C(=O)N2CC3CC4CC(C(C3(C2)O4)O)O

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