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Summary Geometry Related PDB entries

A1D47

Summary

Name:	(3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one
Synonyms:	(Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((tetrahydro-2H-pyran-4-yl)oxy)indolin-2-one
Formula:	C21 H19 N3 O3
Formal charge:	0
Formula weight:	361.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H19N3O3/c25-21-15(10-13-4-5-16-18(11-13)23-12-22-16)20-17(24-21)2-1-3-19(20)27-14-6-8-26-9-7-14/h1-5,10-12,14H,6-9H2,(H,22,23)(H,24,25)/b15-10-
InChIKey	InChI	1.06	MLNIWJTYHTVNRA-GDNBJRDFSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C\1Nc2cccc(OC3CCOCC3)c2C\1=C/c4ccc5[nH]cnc5c4
SMILES	CACTVS	3.385	O=C1Nc2cccc(OC3CCOCC3)c2C1=Cc4ccc5[nH]cnc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)OC3CCOCC3)/C(=C/c4ccc5c(c4)nc[nH]5)/C(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)OC3CCOCC3)C(=Cc4ccc5c(c4)nc[nH]5)C(=O)N2

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