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Summary Geometry Related PDB entries

17L

Summary

Name:	(9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
Formula:	C30 H27 N O8
Formal charge:	0
Formula weight:	529.537 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
OpenEye OEToolkits	1.7.6	(9aS)-8-ethanoyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-3-methoxy-9a-methyl-1,7-bis(oxidanyl)-9-oxidanylidene-dibenzofuran-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc2c1ccccc1cc(OCC)c2)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
InChI	InChI	1.03	InChI=1S/C30H27NO8/c1-5-38-18-10-16-8-6-7-9-19(16)17(11-18)14-31-29(36)25-22(37-4)12-21(34)26-27(25)39-23-13-20(33)24(15(2)32)28(35)30(23,26)3/h6-13,33-34H,5,14H2,1-4H3,(H,31,36)/t30-/m1/s1
InChIKey	InChI	1.03	YMVHWNQNRJLTTN-SSEXGKCCSA-N
SMILES_CANONICAL	CACTVS	3.370	CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C@@]34C)O)c5ccccc5c1
SMILES	CACTVS	3.370	CCOc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC4=CC(=C(C(C)=O)C(=O)[C]34C)O)c5ccccc5c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCOc1cc2ccccc2c(c1)CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)[C@@]45C)C(=O)C)O)O)OC
SMILES	OpenEye OEToolkits	1.7.6	CCOc1cc2ccccc2c(c1)CNC(=O)c3c(cc(c4c3OC5=CC(=C(C(=O)C45C)C(=O)C)O)O)OC

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PDB entries from 2024-08-07

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