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Summary Geometry Related PDB entries

2RL

Summary

Name:	N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE
Formula:	C26 H22 Cl N3 O5
Formal charge:	0
Formula weight:	491.923 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-(4-chlorophenyl)-7-[(6,7-dimethoxyquinolin-4-yl)oxy]-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide
OpenEye OEToolkits	1.5.0	N-(4-chlorophenyl)-7-(6,7-dimethoxyquinolin-4-yl)oxy-2,3-dihydro-1,4-benzoxazine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccc(cc1)NC(=O)N2c5c(OCC2)cc(Oc3c4cc(OC)c(OC)cc4ncc3)cc5
SMILES_CANONICAL	CACTVS	3.341	COc1cc2nccc(Oc3ccc4N(CCOc4c3)C(=O)Nc5ccc(Cl)cc5)c2cc1OC
SMILES	CACTVS	3.341	COc1cc2nccc(Oc3ccc4N(CCOc4c3)C(=O)Nc5ccc(Cl)cc5)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)OCCN4C(=O)Nc5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	1.5.0	COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)OCCN4C(=O)Nc5ccc(cc5)Cl
InChI	InChI	1.03	InChI=1S/C26H22ClN3O5/c1-32-24-14-19-20(15-25(24)33-2)28-10-9-22(19)35-18-7-8-21-23(13-18)34-12-11-30(21)26(31)29-17-5-3-16(27)4-6-17/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)
InChIKey	InChI	1.03	RNHWXYKRVZUXGO-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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