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Summary Geometry Related PDB entries

9OZ

Summary

Name:	N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide
Formula:	C26 H29 N3 O2
Formal charge:	0
Formula weight:	415.527 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2-methoxypyridin-4-yl)methyl]-2-[(1R)-1-(naphthalen-1-yl)ethyl]-2-azaspiro[3.3]heptane-6-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(2-methoxypyridin-4-yl)methyl]-2-[(1~{R})-1-naphthalen-1-ylethyl]-2-azaspiro[3.3]heptane-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(c1cccc2ccccc21)N1CC2(CC(C2)C(=O)NCc2ccnc(OC)c2)C1
InChI	InChI	1.03	InChI=1S/C26H29N3O2/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)29-16-26(17-29)13-21(14-26)25(30)28-15-19-10-11-27-24(12-19)31-2/h3-12,18,21H,13-17H2,1-2H3,(H,28,30)/t18-/m1/s1
InChIKey	InChI	1.03	RZDSJGBICFMVFS-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CNC(=O)C2CC3(C2)CN(C3)[C@H](C)c4cccc5ccccc45)ccn1
SMILES	CACTVS	3.385	COc1cc(CNC(=O)C2CC3(C2)CN(C3)[CH](C)c4cccc5ccccc45)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H](c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc2c1cccc2)N3CC4(C3)CC(C4)C(=O)NCc5ccnc(c5)OC

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