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Summary Geometry Related PDB entries

I3K

Summary

Name:	N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine
Formula:	C24 H18 Cl N3 O4
Formal charge:	0
Formula weight:	447.87 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine
OpenEye OEToolkits	1.7.6	N-(4-chlorophenyl)-5-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzoxazol-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)Nc4nc5cc(Oc2c3cc(OC)c(OC)cc3ncc2)ccc5o4
InChI	InChI	1.03	InChI=1S/C24H18ClN3O4/c1-29-22-12-17-18(13-23(22)30-2)26-10-9-20(17)31-16-7-8-21-19(11-16)28-24(32-21)27-15-5-3-14(25)4-6-15/h3-13H,1-2H3,(H,27,28)
InChIKey	InChI	1.03	ZCCVUGDQCAGCAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC
SMILES	CACTVS	3.370	COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)nc(o4)Nc5ccc(cc5)Cl
SMILES	OpenEye OEToolkits	1.7.6	COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)nc(o4)Nc5ccc(cc5)Cl

222415

PDB entries from 2024-07-10

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