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Summary Geometry Related PDB entries

5IK

Summary

Name:	4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one
Formula:	C26 H25 N O4
Formal charge:	0
Formula weight:	415.481 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H25NO4/c1-27(15-19-5-3-2-4-6-19)16-20-7-9-21(10-8-20)18-30-23-11-12-24-22(17-28)13-26(29)31-25(24)14-23/h2-14,28H,15-18H2,1H3
InChIKey	InChI	1.03	RTJRBYKZQSYWCM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1ccccc1)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2
SMILES	CACTVS	3.385	CN(Cc1ccccc1)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(Cc1ccccc1)Cc2ccc(cc2)COc3ccc4c(c3)OC(=O)C=C4CO
SMILES	OpenEye OEToolkits	2.0.7	CN(Cc1ccccc1)Cc2ccc(cc2)COc3ccc4c(c3)OC(=O)C=C4CO

222415

數據於2024-07-10公開中

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