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Summary Geometry Related PDB entries

YA7

Summary

Name:	N-(5-(6-(2-((2S,6R)-2,6-dimethylmorpholino)pyridin-4-yl)-1-oxoisoindolin-4-yl)-2-methoxypyridin-3-yl)methanesulfonamide
Formula:	C26 H29 N5 O5 S
Formal charge:	0
Formula weight:	523.604 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[5-[6-[2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyridin-4-yl]-1-oxidanylidene-2,3-dihydroisoindol-4-yl]-2-methoxy-pyridin-3-yl]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H29N5O5S/c1-15-13-31(14-16(2)36-15)24-10-17(5-6-27-24)18-7-20(22-12-28-25(32)21(22)8-18)19-9-23(30-37(4,33)34)26(35-3)29-11-19/h5-11,15-16,30H,12-14H2,1-4H3,(H,28,32)/t15-,16+
InChIKey	InChI	1.03	BTLBFTXHIOZUGF-IYBDPMFKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncc(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4ccnc(c4)N5C[C@@H](C)O[C@@H](C)C5
SMILES	CACTVS	3.385	COc1ncc(cc1N[S](C)(=O)=O)c2cc(cc3C(=O)NCc23)c4ccnc(c4)N5C[CH](C)O[CH](C)C5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1CN(C[C@@H](O1)C)c2cc(ccn2)c3cc(c4c(c3)C(=O)NC4)c5cc(c(nc5)OC)NS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1CN(CC(O1)C)c2cc(ccn2)c3cc(c4c(c3)C(=O)NC4)c5cc(c(nc5)OC)NS(=O)(=O)C

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PDB entries from 2024-07-10

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