Structural Complex
Chemical ID: DVX
IUPAC Name: [(2R)-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCc1ccc2n1[BH2-][N+]1=CC=CC1=C2)OC[C@@H](Oc1ccccc1)c1nc(-c2ccccc2)co1
InChI: InChI=1S/C29H26BN3O4/c34-28(16-15-22-13-14-24-18-23-10-7-17-32(23)30-33(22)24)35-20-27(37-25-11-5-2-6-12-25)29-31-26(19-36-29)21-8-3-1-4-9-21/h1-14,17-19,27H,15-16,20,30H2/t27-/m1/s1
InChI Key: YOGLMQMXCSXZSU-HHHXNRCGSA-N
Physiochemical Descriptor:
Formula: C33 H25 B Br F7 N4 O5
Molecular weight: 781.279
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 12
Heavy Atoms: 51
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R})-2-[3-aminocarbonyl-2,4-bis(fluoranyl)phenoxy]-2-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] 3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C33H25BBrF7N4O5/c1-16-13-17(2)45-23(16)14-21-8-7-20(46(21)34(45,41)42)9-12-26(47)49-15-25(50-24-11-10-22(36)27(28(24)37)31(43)48)32-44-29(30(35)51-32)18-3-5-19(6-4-18)33(38,39)40/h3-8,10-11,13-14,25H,9,12,15H2,1-2H3,(H2,43,48)/t25-/m1/s1
InChIKey InChI 1.03 CPCLCQBWXYQYAV-RUZDIDTESA-N
SMILES_CANONICAL CACTVS 3.385 CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[C@@H](Oc4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)F)n3[B-]2(F)F)C
SMILES CACTVS 3.385 CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)OC[CH](Oc4ccc(F)c(C(N)=O)c4F)c5oc(Br)c(n5)c6ccc(cc6)C(F)(F)F)n3[B-]2(F)F)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 [B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F
SMILES OpenEye OEToolkits 2.0.7 [B-]1(n2c(ccc2CCC(=O)OCC(c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F
Chemical Database Mapping
Database Reference ID
PubChem 145945984
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