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Summary Geometry Related PDB entries

9IT

Summary

Name:	2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid
Formula:	C29 H26 N2 O7
Formal charge:	0
Formula weight:	514.526 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[7-[2,6-dimethyl-4-(3-methylphenyl)carbonyl-phenoxy]-1-methoxy-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C29H26N2O7/c1-15-6-5-7-18(10-15)25(34)19-11-16(2)27(17(3)12-19)38-20-8-9-21-22(13-20)29(37-4)31-24(26(21)35)28(36)30-14-23(32)33/h5-13,35H,14H2,1-4H3,(H,30,36)(H,32,33)
InChIKey	InChI	1.03	MXIPXHVKKFYVCB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cccc(C)c4)cc12
SMILES	CACTVS	3.385	COc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3c(C)cc(cc3C)C(=O)c4cccc(C)c4)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)C(=O)c2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1)C(=O)c2cc(c(c(c2)C)Oc3ccc4c(c3)c(nc(c4O)C(=O)NCC(=O)O)OC)C

223532

건을2024-08-07부터공개중

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