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Summary Geometry Related PDB entries

SY7

Summary

Name:	2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine
Formula:	C28 H30 N6 O4
Formal charge:	0
Formula weight:	514.576 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	2-methoxy-4-[[(4~{S},5~{S})-2,4,5-tris(2-methoxypyridin-4-yl)imidazolidin-1-yl]methyl]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H30N6O4/c1-35-22-13-18(5-9-29-22)17-34-27(20-7-11-31-24(15-20)37-3)26(19-6-10-30-23(14-19)36-2)33-28(34)21-8-12-32-25(16-21)38-4/h5-16,26-28,33H,17H2,1-4H3/t26-,27-,28-/m0/s1
InChIKey	InChI	1.03	ARYKHOLWXLNZJK-KCHLEUMXSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CN2[C@H](N[C@H]([C@@H]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5ccnc(OC)c5)ccn1
SMILES	CACTVS	3.385	COc1cc(CN2[CH](N[CH]([CH]2c3ccnc(OC)c3)c4ccnc(OC)c4)c5ccnc(OC)c5)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc(ccn1)CN2[C@H]([C@@H](NC2c3ccnc(c3)OC)c4ccnc(c4)OC)c5ccnc(c5)OC
SMILES	OpenEye OEToolkits	2.0.6	COc1cc(ccn1)CN2C(C(NC2c3ccnc(c3)OC)c4ccnc(c4)OC)c5ccnc(c5)OC

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