Chemical Components in the PDB

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0OF : Summary

Code

0OF

One-letter code

X

Molecule name

(3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-1-ethyl-3-[3-hydroxy-5-(pyridin-3-yl)phenyl]-5-phenyl-7-(trifluoromethyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
OpenEye OEToolkits 1.7.6 (3S)-1-ethyl-3-(3-oxidanyl-5-pyridin-3-yl-phenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

Formula

C29 H22 F3 N3 O3

Formal charge

0

Molecular weight

517.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c5ccc1c(N(C(=O)C(C(=O)N1CC)c3cc(c2cccnc2)cc(O)c3)c4ccccc4)c5
SMILES CACTVS 3.370 CCN1C(=O)[CH](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5
SMILES OpenEye OEToolkits 1.7.6 CCN1c2ccc(cc2N(C(=O)C(C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)C(F)(F)F
Canonical SMILES CACTVS 3.370 CCN1C(=O)[C@@H](C(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F)c4cc(O)cc(c4)c5cccnc5
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN1c2ccc(cc2N(C(=O)[C@H](C1=O)c3cc(cc(c3)O)c4cccnc4)c5ccccc5)C(F)(F)F

IUPAC InChI

InChI=1S/C29H22F3N3O3/c1-2-34-24-11-10-21(29(30,31)32)16-25(24)35(22-8-4-3-5-9-22)28(38)26(27(34)37)20-13-19(14-23(36)15-20)18-7-6-12-33-17-18/h3-17,26,36H,2H2,1H3/t26-/m0/s1

IUPAC InChI key

XKOABKQMKVLVHH-SANMLTNESA-N
0OF

wwPDB Information

Atom count

60 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-04-03

Last modified at

2012-04-20

Status

Released

Obsoleted

Not Assigned