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Summary Geometry Related PDB entries

OJ3

Summary

Name:	(5-fluoro-1,3-dihydro-2H-isoindol-2-yl){4-hydroxy-3-[(2S)-2-hydroxy-5-phenylpentan-2-yl]phenyl}methanone
Formula:	C26 H26 F N O3
Formal charge:	0
Formula weight:	419.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5-fluoro-1,3-dihydro-2H-isoindol-2-yl){4-hydroxy-3-[(2S)-2-hydroxy-5-phenylpentan-2-yl]phenyl}methanone
OpenEye OEToolkits	2.0.7	(5-fluoranyl-1,3-dihydroisoindol-2-yl)-[4-oxidanyl-3-[(2~{S})-2-oxidanyl-5-phenyl-pentan-2-yl]phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(O)(CCCc1ccccc1)c1cc(ccc1O)C(=O)N1Cc2ccc(F)cc2C1
InChI	InChI	1.03	InChI=1S/C26H26FNO3/c1-26(31,13-5-8-18-6-3-2-4-7-18)23-15-19(10-12-24(23)29)25(30)28-16-20-9-11-22(27)14-21(20)17-28/h2-4,6-7,9-12,14-15,29,31H,5,8,13,16-17H2,1H3/t26-/m0/s1
InChIKey	InChI	1.03	CRJBRLBNXARYEQ-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@](O)(CCCc1ccccc1)c2cc(ccc2O)C(=O)N3Cc4ccc(F)cc4C3
SMILES	CACTVS	3.385	C[C](O)(CCCc1ccccc1)c2cc(ccc2O)C(=O)N3Cc4ccc(F)cc4C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@](CCCc1ccccc1)(c2cc(ccc2O)C(=O)N3Cc4ccc(cc4C3)F)O
SMILES	OpenEye OEToolkits	2.0.7	CC(CCCc1ccccc1)(c2cc(ccc2O)C(=O)N3Cc4ccc(cc4C3)F)O

225158

數據於2024-09-18公開中

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