Chemical Components in the PDB

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DVX : Summary

Code

DVX

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
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

Formula

C33 H25 B Br F7 N4 O5

Formal charge

0

Molecular weight

781.279 Da

SMILES

TypeProgramVersionDescriptor
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 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
Canonical SMILES 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
Canonical SMILES 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

IUPAC InChI

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

IUPAC InChI key

CPCLCQBWXYQYAV-RUZDIDTESA-N
DVX

wwPDB Information

Atom count

76 (51 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-10

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned