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Summary Geometry Related PDB entries

2EQ

Summary

Name:	5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
Formula:	C23 H24 Cl N3 O5
Formal charge:	0
Formula weight:	457.907 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide
OpenEye OEToolkits	1.5.0	5-(5-chloro-2,4-dihydroxy-phenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1cc(c(O)cc1O)c2onc(C(=O)NCC)c2c3ccc(cc3)CN4CCOCC4
SMILES_CANONICAL	CACTVS	3.341	CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
SMILES	CACTVS	3.341	CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)CN4CCOCC4
SMILES	OpenEye OEToolkits	1.5.0	CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)CN4CCOCC4
InChI	InChI	1.03	InChI=1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
InChIKey	InChI	1.03	APGOABVITLQCKW-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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