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Summary Geometry Related PDB entries

2GJ

Summary

Name:	5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE
Formula:	C26 H31 N3 O5
Formal charge:	0
Formula weight:	465.541 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCC)c2noc(c1cc(c(O)cc1O)C(C)C)c2c3ccc(cc3)CN4CCOCC4
SMILES_CANONICAL	CACTVS	3.341	CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
SMILES	CACTVS	3.341	CCNC(=O)c1noc(c2cc(C(C)C)c(O)cc2O)c1c3ccc(CN4CCOCC4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4
SMILES	OpenEye OEToolkits	1.5.0	CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3)CN4CCOCC4
InChI	InChI	1.03	InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
InChIKey	InChI	1.03	NDAZATDQFDPQBD-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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