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Summary Geometry Related PDB entries

A1JU5

Summary

Name:	4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-bis(fluoranyl)quinazolin-7-yl]naphthalen-2-ol
Synonyms:	HYDROXYETHYLAMINE BACE INHIBITOR
Formula:	C31 H33 F2 N5 O2
Formal charge:	0
Formula weight:	545.623 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[4-[(1~{S},5~{R})-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-bis(fluoranyl)quinazolin-7-yl]naphthalen-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C31H33F2N5O2/c1-37(2)16-31(9-10-31)17-40-30-35-28-24(29(36-30)38-14-19-7-8-20(15-38)34-19)13-25(32)26(27(28)33)23-12-21(39)11-18-5-3-4-6-22(18)23/h3-6,11-13,19-20,34,39H,7-10,14-17H2,1-2H3/t19-,20+
InChIKey	InChI	1.06	FHSIXLLEHGTEPP-BGYRXZFFSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CC1(CC1)COc2nc(N3C[C@@H]4CC[C@H](C3)N4)c5cc(F)c(c(F)c5n2)c6cc(O)cc7ccccc67
SMILES	CACTVS	3.385	CN(C)CC1(CC1)COc2nc(N3C[CH]4CC[CH](C3)N4)c5cc(F)c(c(F)c5n2)c6cc(O)cc7ccccc67
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)CC1(CC1)COc2nc3c(cc(c(c3F)c4cc(cc5c4cccc5)O)F)c(n2)N6C[C@H]7CC[C@@H](C6)N7
SMILES	OpenEye OEToolkits	2.0.7	CN(C)CC1(CC1)COc2nc3c(cc(c(c3F)c4cc(cc5c4cccc5)O)F)c(n2)N6CC7CCC(C6)N7

255239

PDB entries from 2026-06-17

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