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Summary Geometry Related PDB entries

RDU

Summary

Name:	[(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol
Formula:	C18 H19 F N4 O2
Formal charge:	0
Formula weight:	342.367 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(6R)-8-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol
OpenEye OEToolkits	2.0.7	[(6~{R})-8-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-5-oxa-8-azaspiro[3.5]nonan-6-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc2c3c([NH]c2c1)ncnc3N1CC2(CCC2)OC(C1)CO
InChI	InChI	1.06	InChI=1S/C18H19FN4O2/c19-11-2-3-13-14(6-11)22-16-15(13)17(21-10-20-16)23-7-12(8-24)25-18(9-23)4-1-5-18/h2-3,6,10,12,24H,1,4-5,7-9H2,(H,20,21,22)/t12-/m1/s1
InChIKey	InChI	1.06	LYLUBGOVYDDPIC-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34
SMILES	CACTVS	3.385	OC[CH]1CN(CC2(CCC2)O1)c3ncnc4[nH]c5cc(F)ccc5c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4C[C@@H](OC5(C4)CCC5)CO
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC(OC5(C4)CCC5)CO

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PDB entries from 2024-10-09

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