BD566-HTL

Type : HaloTag-ligand, Azabicyclo, Xanthene, Carboxamide

Chemical_Nomenclature : 2-[3,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1H-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid, 2-[3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[(2S,5S)-2-(hydroxymethyl)-5-methylpyrrolidin-1-ium-1-ylidene]xanthen-9-yl]-4-[2-[2-(6-hydroxyhexoxy)ethoxy]ethylcarbamoyl]benzoic acid\;hydrate

Canonical SMILES : CCCCCCOCCOCCNC(=O)c1ccc(c(c1)C2=C3CC=C(C=C3Oc4c2ccc(c4)N5[C@@H]6CC[C@H]5COC6)N7[C@@H]8CC[C@H]7COC8)C(=O)O || C[C@@H]1CC[C@@H](N1C2=CC3=C(C=C2)C(=C4C=CC(=[N+]5[C@H](CC[C@H]5CO)C)C=C4O3)C6=C(C=CC(=C6)C(=O)NCCOCCOCCCCCCO)C(=O)O)C.O

InChI : InChI=1S\/C43H53N3O8\/c1-2-3-4-5-17-50-19-20-51-18-16-44-42(47)28-6-13-35(43(48)49)38(21-28)41-36-14-11-29(45-31-7-8-32(45)25-52-24-31)22-39(36)54-40-23-30(12-15-37(40)41)46-33-9-10-34(46)27-53-26-33\/h6,11-14,21-23,31-34H,2-5,7-10,15-20,24-27H2,1H3,(H,44,47)(H,48,49)\/t31-,32+,33-,34+ || InChI=1S\/C43H55N3O8.H2O\/c1-28-8-9-29(2)45(28)32-13-16-36-39(25-32)54-40-26-33(46-30(3)10-12-34(46)27-48)14-17-37(40)41(36)38-24-31(11-15-35(38)43(50)51)42(49)44-18-21-53-23-22-52-20-7-5-4-6-19-47\;\/h11,13-17,24-26,28-30,34,47-48H,4-10,12,18-23,27H2,1-3H3,(H-,44,49,50,51)\;1H2\/p+1\/t28-,29+,30-,34-\;\/m0.\/s1

InChIKey : ZBLXNLHFZGTVKZ-WKKVWOBLSA-N || SMTUTZBVUMXDKU-LLQUVGBKSA-O

Other name(s) : A1EQX  ||  2-[3,6-bis[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1~{H}-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid

MW : 739.896 || 760.9

Formula : C43H53N3O8 || C43H58N3O9+

CAS_number :

PubChem : 175668093,    175668094

UniChem : ZBLXNLHFZGTVKZ-WKKVWOBLSA-N,    SMTUTZBVUMXDKU-LLQUVGBKSA-O