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Summary Geometry Related PDB entries

RXD

Summary

Name:	N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
Formula:	C21 H18 F N3 O6
Formal charge:	0
Formula weight:	427.383 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
OpenEye OEToolkits	1.5.0	N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxoisoquinolin-6-yl)butanediamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FCCOc1cccc(c1)NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2
SMILES_CANONICAL	CACTVS	3.341	FCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)c1
SMILES	CACTVS	3.341	FCCOc1cccc(NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)OCCF)NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)OCCF)NC(=O)CCC(=O)Nc2ccc3c(c2)C(=O)C(=O)NC3=O
InChI	InChI	1.03	InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
InChIKey	InChI	1.03	DQXBKUVWJSZHSI-UHFFFAOYSA-N

223532

PDB entries from 2024-08-07

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