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Summary Geometry Related PDB entries

LKP

Summary

Name:	trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol
Synonyms:	Navoximod
Formula:	C18 H21 F N2 O2
Formal charge:	0
Formula weight:	316.37 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol
OpenEye OEToolkits	2.0.7	4-[(1~{R})-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]-1-oxidanyl-ethyl]cyclohexan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c23C(CC(O)C1CCC(CC1)O)n4c(c2cccc3F)cnc4
InChI	InChI	1.03	InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
InChIKey	InChI	1.03	YGACXVRLDHEXKY-WXRXAMBDSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1CC[C@@H](CC1)[C@H](O)C[C@@H]2n3cncc3c4cccc(F)c24
SMILES	CACTVS	3.385	O[CH]1CC[CH](CC1)[CH](O)C[CH]2n3cncc3c4cccc(F)c24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)C[C@H](C4CCC(CC4)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCC(CC4)O)O

223790

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