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Summary Geometry Related PDB entries

OJ8

Summary

Name:	(S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol
Formula:	C25 H22 N2 O3
Formal charge:	0
Formula weight:	398.454 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl][5-(pyridin-2-yl)-1,3-oxazol-2-yl]methanol
OpenEye OEToolkits	1.7.0	(S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n5c(c1oc(nc1)C(O)C4Cc3ccc(Oc2ccccc2)cc3CC4)cccc5
SMILES_CANONICAL	CACTVS	3.370	O[C@@H]([C@H]1CCc2cc(Oc3ccccc3)ccc2C1)c4oc(cn4)c5ccccn5
SMILES	CACTVS	3.370	O[CH]([CH]1CCc2cc(Oc3ccccc3)ccc2C1)c4oc(cn4)c5ccccn5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(cc1)Oc2ccc3c(c2)CC[C@@H](C3)[C@@H](c4ncc(o4)c5ccccn5)O
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)Oc2ccc3c(c2)CCC(C3)C(c4ncc(o4)c5ccccn5)O
InChI	InChI	1.03	InChI=1S/C25H22N2O3/c28-24(25-27-16-23(30-25)22-8-4-5-13-26-22)19-10-9-18-15-21(12-11-17(18)14-19)29-20-6-2-1-3-7-20/h1-8,11-13,15-16,19,24,28H,9-10,14H2/t19-,24-/m0/s1
InChIKey	InChI	1.03	HNDDBEODXBNDLJ-CYFREDJKSA-N

222624

PDB entries from 2024-07-17

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