Structural Complex
Chemical ID: A1DBZ
IUPAC Name: (11~{S},15~{R},17~{Z})-8-[[(1~{R},3~{R},6~{S})-2,3-dimethyl-2-azabicyclo[4.2.0]octan-6-yl]methoxy]-23,32-bis(fluoranyl)-15-methyl-18$l^{4}-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.1^{2,6}.1^{11,15}.0^{5,10}.0^{26,30}]dotriaconta-1(29),2(32),3,5(10),6,8,17,22(30),23,25,27-undecaene-17,28-diol
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC2CCCN(C2)c2nc(OC[C@@]34CCCN[C@@H]3CC4)nc3cc(ncc23)-c2cccc3cccc(c23)CCCO1
InChI: InChI=1S/C34H38N6O3/c41-33-37-24-10-3-16-40(20-24)31-26-19-36-27(25-11-2-8-22-6-1-7-23(30(22)25)9-4-17-42-33)18-28(26)38-32(39-31)43-21-34-13-5-15-35-29(34)12-14-34/h1-2,6-8,11,18-19,24,29,35H,3-5,9-10,12-17,20-21H2,(H,37,41)/t24-,29-,34+/m1/s1
InChI Key: FNPYAADHAMQLLM-FZAOUCEASA-N
Physiochemical Descriptor:
Formula: C37 H42 F2 N6 O4
Molecular weight: 672.764
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 49
Systematic name
Program Version Descriptor
ACDLabs 14.52 (10R,14S,21P)-16-{[(1R,3R,6S)-2,3-dimethyl-2-azabicyclo[4.2.0]octan-6-yl]methoxy}-3,25-difluoro-23-hydroxy-10-methyl-5,6,10,11,12,13-hexahydro-4H-10,14-methano-18,21-(metheno)naphtho[1,8-no]pyrimido[4,5-i][1,3,8,12]oxatriazacyclononadecin-8(9H)-one
OpenEye OEToolkits 3.1.0.0 (11~{S},15~{R})-8-[[(1~{R},3~{R},6~{S})-2,3-dimethyl-2-azabicyclo[4.2.0]octan-6-yl]methoxy]-23,32-bis(fluoranyl)-15-methyl-28-oxidanyl-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.1^{2,6}.1^{11,15}.0^{5,10}.0^{26,30}]dotriaconta-1(29),2(32),3,5(10),6,8,22(30),23,25,27-decaen-17-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC1CCC2(CCC2N1C)COc1nc2N3CCCC(C)(NC(=O)OCCCc4c(F)ccc5cc(O)cc(c54)c4ncc2c(n1)c4F)C3
InChI InChI 1.06 InChI=1S/C37H42F2N6O4/c1-21-9-12-37(13-10-28(37)44(21)3)20-49-34-41-32-26-18-40-31(30(32)39)25-17-23(46)16-22-7-8-27(38)24(29(22)25)6-4-15-48-35(47)43-36(2)11-5-14-45(19-36)33(26)42-34/h7-8,16-18,21,28,46H,4-6,9-15,19-20H2,1-3H3,(H,43,47)/t21-,28-,36-,37+/m1/s1
InChIKey InChI 1.06 LZXLFFLIUZAGLG-GXASRUDYSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CC[C@]2(CC[C@H]2N1C)COc3nc4[N@]5CCC[C@](C)(C5)NC(=O)OCCCc6c(F)ccc7cc(O)cc(c8ncc4c(n3)c8F)c67
SMILES CACTVS 3.385 C[CH]1CC[C]2(CC[CH]2N1C)COc3nc4[N]5CCC[C](C)(C5)NC(=O)OCCCc6c(F)ccc7cc(O)cc(c8ncc4c(n3)c8F)c67
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@H]1CC[C@]2(CC[C@H]2N1C)COc3nc4c5cnc(c4F)-c6cc(cc7c6c(c(cc7)F)CCCOC(=O)N[C@@]8(CCC[N@@](C8)c5n3)C)O
SMILES OpenEye OEToolkits 3.1.0.0 CC1CCC2(CCC2N1C)COc3nc4c5cnc(c4F)-c6cc(cc7c6c(c(cc7)F)CCCOC(=O)NC8(CCCN(C8)c5n3)C)O
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