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Summary Geometry Related PDB entries

O4A

Summary

Name:	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide
Formula:	C21 H19 N3 O4
Formal charge:	0
Formula weight:	377.393 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl[1]benzopyrano[4,3-c]pyrazol-1(4H)-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(8-methyl-4~{H}-chromeno[4,3-c]pyrazol-1-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c32c1cc(C)ccc1OCc2cnn3CC(Nc5cc4OCCOc4cc5)=O
InChI	InChI	1.03	InChI=1S/C21H19N3O4/c1-13-2-4-17-16(8-13)21-14(12-28-17)10-22-24(21)11-20(25)23-15-3-5-18-19(9-15)27-7-6-26-18/h2-5,8-10H,6-7,11-12H2,1H3,(H,23,25)
InChIKey	InChI	1.03	YHHIKABCYPQVLY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2OCc3cnn(CC(=O)Nc4ccc5OCCOc5c4)c3c2c1
SMILES	CACTVS	3.385	Cc1ccc2OCc3cnn(CC(=O)Nc4ccc5OCCOc5c4)c3c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)-c3c(cnn3CC(=O)Nc4ccc5c(c4)OCCO5)CO2
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1)-c3c(cnn3CC(=O)Nc4ccc5c(c4)OCCO5)CO2

222415

PDB entries from 2024-07-10

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