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Summary Geometry Related PDB entries

Y7H

Summary

Name:	5-[(1R,3S,5R)-1-azabicyclo[3.2.2]nonan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one
Formula:	C18 H22 N4 O
Formal charge:	0
Formula weight:	310.393 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[(1R,3S,5R)-1-azabicyclo[3.2.2]nonan-3-yl]-1,3,4,5-tetrahydro-6H-azepino[5,4,3-cd]indazol-6-one
OpenEye OEToolkits	2.0.7	10-[(3~{S})-1-azabicyclo[3.2.2]nonan-3-yl]-2,3,10-triazatricyclo[6.4.1.0^{4,13}]trideca-1,4,6,8(13)-tetraen-9-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c2cccc3[NH]nc(CCN1C1CC4CCN(CC4)C1)c23
InChI	InChI	1.06	InChI=1S/C18H22N4O/c23-18-14-2-1-3-15-17(14)16(20-19-15)6-9-22(18)13-10-12-4-7-21(11-13)8-5-12/h1-3,12-13H,4-11H2,(H,19,20)/t13-/m0/s1
InChIKey	InChI	1.06	IZPGDYACPJMETA-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1N(CCc2n[nH]c3cccc1c23)[C@H]4CC5CCN(CC5)C4
SMILES	CACTVS	3.385	O=C1N(CCc2n[nH]c3cccc1c23)[CH]4CC5CCN(CC5)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c3c(c1)[nH]nc3CCN(C2=O)[C@H]4CC5CCN(C4)CC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c3c(c1)[nH]nc3CCN(C2=O)C4CC5CCN(C4)CC5

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