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Summary Geometry Related PDB entries

OHF

Summary

Name:	2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde
Formula:	C20 H22 N2 O6
Formal charge:	0
Formula weight:	386.398 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde
OpenEye OEToolkits	2.0.7	2-[[(3~{S})-4-[2-(2-hydroxyethyl)pyridin-3-yl]carbonylmorpholin-3-yl]methoxy]-6-oxidanyl-benzaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCOCC1COc1cccc(O)c1C=O)c1cccnc1CCO
InChI	InChI	1.03	InChI=1S/C20H22N2O6/c23-9-6-17-15(3-2-7-21-17)20(26)22-8-10-27-12-14(22)13-28-19-5-1-4-18(25)16(19)11-24/h1-5,7,11,14,23,25H,6,8-10,12-13H2/t14-/m0/s1
InChIKey	InChI	1.03	NIWBSQAKKNNWBT-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCc1ncccc1C(=O)N2CCOC[C@H]2COc3cccc(O)c3C=O
SMILES	CACTVS	3.385	OCCc1ncccc1C(=O)N2CCOC[CH]2COc3cccc(O)c3C=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)OC[C@@H]2COCCN2C(=O)c3cccnc3CCO)C=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(c(c1)OCC2COCCN2C(=O)c3cccnc3CCO)C=O)O

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