Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

76T : Summary

Code

76T

One-letter code

X

Molecule name

5-(4-fluorophenyl)-2,3-dihydroxy-N-[[3-[(1H-indazol-5-ylamino)methyl]phenyl]methyl]benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4'-fluoro-4,5-dihydroxy-N-[(3-{[(1H-indazol-5-yl)amino]methyl}phenyl)methyl][1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits 2.0.6 5-(4-fluorophenyl)-~{N}-[[3-[(1~{H}-indazol-5-ylamino)methyl]phenyl]methyl]-2,3-bis(oxidanyl)benzamide

Formula

C28 H23 F N4 O3

Formal charge

0

Molecular weight

482.506 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(NCc3cc(CNc2cc1c(nnc1)cc2)ccc3)(c4c(c(O)cc(c4)c5ccc(cc5)F)O)=O
SMILES CACTVS 3.385 Oc1cc(cc(c1O)C(=O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc(F)cc5
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F)CNc4ccc5c(c4)cn[nH]5
Canonical SMILES CACTVS 3.385 Oc1cc(cc(c1O)C(=O)NCc2cccc(CNc3ccc4[nH]ncc4c3)c2)c5ccc(F)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F)CNc4ccc5c(c4)cn[nH]5

IUPAC InChI

InChI=1S/C28H23FN4O3/c29-22-6-4-19(5-7-22)20-12-24(27(35)26(34)13-20)28(36)31-15-18-3-1-2-17(10-18)14-30-23-8-9-25-21(11-23)16-32-33-25/h1-13,16,30,34-35H,14-15H2,(H,31,36)(H,32,33)

IUPAC InChI key

XPYHTFSFVXFLFG-UHFFFAOYSA-N
76T

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-07

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned