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Summary Geometry Related PDB entries

4HV

Summary

Name:	N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide
Formula:	C23 H22 N2 O5
Formal charge:	0
Formula weight:	406.431 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide
OpenEye OEToolkits	1.7.6	N-[(2R)-1-(3-cyanophenyl)-3-oxidanyl-propan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO
InChI	InChI	1.03	InChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKey	InChI	1.03	WYLRQKDQMNFNCH-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1OC)c2occ(c2)C(=O)N[C@@H](CO)Cc3cccc(c3)C#N
SMILES	CACTVS	3.370	COc1ccc(cc1OC)c2occ(c2)C(=O)N[CH](CO)Cc3cccc(c3)C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc(cc1OC)c2cc(co2)C(=O)N[C@H](Cc3cccc(c3)C#N)CO
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1OC)c2cc(co2)C(=O)NC(Cc3cccc(c3)C#N)CO

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