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Summary Geometry Related PDB entries

FP7

Summary

Name:	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one
Formula:	C19 H20 N2 O3
Formal charge:	0
Formula weight:	324.374 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-({4-[(1R)-1-hydroxyethyl]phenyl}methyl)pyridin-2(1H)-one
OpenEye OEToolkits	2.0.6	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[4-[(1~{R})-1-oxidanylethyl]phenyl]methyl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc(CN2C=C(c1c(C)noc1C)C=CC2=O)ccc3C(C)O
InChI	InChI	1.03	InChI=1S/C19H20N2O3/c1-12-19(14(3)24-20-12)17-8-9-18(23)21(11-17)10-15-4-6-16(7-5-15)13(2)22/h4-9,11,13,22H,10H2,1-3H3/t13-/m1/s1
InChIKey	InChI	1.03	GYFSAKAXGZYFTD-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)c1ccc(CN2C=C(C=CC2=O)c3c(C)onc3C)cc1
SMILES	CACTVS	3.385	C[CH](O)c1ccc(CN2C=C(C=CC2=O)c3c(C)onc3C)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccc(cc3)[C@@H](C)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(on1)C)C2=CN(C(=O)C=C2)Cc3ccc(cc3)C(C)O

222624

數據於2024-07-17公開中

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