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Summary Geometry Related PDB entries

ZNG

Summary

Name:	(9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one
Formula:	C24 H15 F4 N5 O2
Formal charge:	0
Formula weight:	481.402 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(9aM,12aS)-12-{[(5-fluoro-1-benzofuran-4-yl)methyl]amino}-7-(trifluoromethyl)-4,5-dihydro-3H-2,4,11,12a-tetraazabenzo[4,5]cycloocta[1,2,3-cd]inden-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc2c3cnc(NCc4c(F)ccc5occc45)n4cnc(c34)C(=O)NCc2c1
InChI	InChI	1.03	InChI=1S/C24H15F4N5O2/c25-18-3-4-19-15(5-6-35-19)16(18)9-30-23-31-10-17-14-2-1-13(24(26,27)28)7-12(14)8-29-22(34)20-21(17)33(23)11-32-20/h1-7,10-11H,8-9H2,(H,29,34)(H,30,31)
InChIKey	InChI	1.03	ILIPTCWPZQIJIH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc2occc2c1CNc3ncc4c5ccc(cc5CNC(=O)c6ncn3c46)C(F)(F)F
SMILES	CACTVS	3.385	Fc1ccc2occc2c1CNc3ncc4c5ccc(cc5CNC(=O)c6ncn3c46)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc-2c(cc1C(F)(F)F)CNC(=O)c3c4c2cnc(n4cn3)NCc5c6ccoc6ccc5F
SMILES	OpenEye OEToolkits	2.0.7	c1cc-2c(cc1C(F)(F)F)CNC(=O)c3c4c2cnc(n4cn3)NCc5c6ccoc6ccc5F

222415

PDB entries from 2024-07-10

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