Chemical Components in the PDB

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ZZL : Summary

Code

ZZL

One-letter code

X

Molecule name

4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4-D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino}benzoic acid
OpenEye OEToolkits 1.6.1 4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoic acid

Formula

C25 H15 Cl F2 N4 O2

Formal charge

0

Molecular weight

476.862 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc23)Nc4ccc(C(=O)O)cc4
SMILES CACTVS 3.352 OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1
SMILES OpenEye OEToolkits 1.6.1 c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F
Canonical SMILES CACTVS 3.352 OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F

IUPAC InChI

InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)

IUPAC InChI key

HHFBDROWDBDFBR-UHFFFAOYSA-N
ZZL

wwPDB Information

Atom count

49 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned