Chemical Components in the PDB

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96P : Summary

Code

96P

One-letter code

X

Molecule name

(2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-({[3-(trifluoromethyl)phenoxy]carbonyl}amino)propane-1,2-diyl bis(3,4,5-trihydroxybenzoate)
OpenEye OEToolkits 1.7.6 [(2S)-3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-propyl] 3,4,5-tris(oxidanyl)benzoate

Formula

C25 H20 F3 N O12

Formal charge

0

Molecular weight

583.421 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)c3cc(OC(=O)NCC(OC(=O)c1cc(O)c(O)c(O)c1)COC(=O)c2cc(O)c(O)c(O)c2)ccc3
SMILES CACTVS 3.370 Oc1cc(cc(O)c1O)C(=O)OC[CH](CNC(=O)Oc2cccc(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)OC(=O)NCC(COC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F)F
Canonical SMILES CACTVS 3.370 Oc1cc(cc(O)c1O)C(=O)OC[C@H](CNC(=O)Oc2cccc(c2)C(F)(F)F)OC(=O)c3cc(O)c(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)OC(=O)NC[C@@H](COC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F)F

IUPAC InChI

InChI=1S/C25H20F3NO12/c26-25(27,28)13-2-1-3-14(8-13)41-24(38)29-9-15(40-23(37)12-6-18(32)21(35)19(33)7-12)10-39-22(36)11-4-16(30)20(34)17(31)5-11/h1-8,15,30-35H,9-10H2,(H,29,38)/t15-/m0/s1

IUPAC InChI key

OXWKLJPAKUDPJY-HNNXBMFYSA-N
96P

wwPDB Information

Atom count

61 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-02

Last modified at

2013-12-20

Status

Released

Obsoleted

Not Assigned