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Summary Geometry Related PDB entries

9EL

Summary

Name:	(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile
Formula:	C21 H15 F3 N2 O2
Formal charge:	0
Formula weight:	384.351 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S,3R)-2-amino-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-8-carbonitrile
OpenEye OEToolkits	2.0.6	(2~{S},3~{R})-2-azanyl-9-methoxy-3-[2,4,5-tris(fluoranyl)phenyl]-2,3-dihydro-1~{H}-benzo[f]chromene-8-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(F)c(C3Oc2c(c1cc(OC)c(C#N)cc1cc2)CC3N)cc(c(c4)F)F
InChI	InChI	1.03	InChI=1S/C21H15F3N2O2/c1-27-20-7-12-10(4-11(20)9-25)2-3-19-13(12)6-18(26)21(28-19)14-5-16(23)17(24)8-15(14)22/h2-5,7-8,18,21H,6,26H2,1H3/t18-,21+/m0/s1
InChIKey	InChI	1.03	OGGAKUIGELBYAA-GHTZIAJQSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c(ccc3O[C@@H]([C@@H](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N
SMILES	CACTVS	3.385	COc1cc2c(ccc3O[CH]([CH](N)Cc23)c4cc(F)c(F)cc4F)cc1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc2c(ccc3c2C[C@@H]([C@H](O3)c4cc(c(cc4F)F)F)N)cc1C#N
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2c(ccc3c2CC(C(O3)c4cc(c(cc4F)F)F)N)cc1C#N

218853

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