Chemical Components in the PDB

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ZL5 : Summary

Code

ZL5

One-letter code

X

Molecule name

3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole
OpenEye OEToolkits 2.0.7 3-[2-fluoranyl-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]indazole

Formula

C18 H14 F4 N6

Formal charge

0

Molecular weight

390.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1nc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c3cccc(C)c23)nn1
SMILES CACTVS 3.385 Cn1nnc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c4cccc(C)c24)n1
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc2c1n(nc2c3cc(ccc3F)C(F)(F)F)Cc4nnn(n4)C
Canonical SMILES CACTVS 3.385 Cn1nnc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c4cccc(C)c24)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc2c1n(nc2c3cc(ccc3F)C(F)(F)F)Cc4nnn(n4)C

IUPAC InChI

InChI=1S/C18H14F4N6/c1-10-4-3-5-12-16(13-8-11(18(20,21)22)6-7-14(13)19)25-28(17(10)12)9-15-23-26-27(2)24-15/h3-8H,9H2,1-2H3

IUPAC InChI key

MMEFXWUINPSTPN-UHFFFAOYSA-N
ZL5

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-21

Last modified at

2021-09-10

Status

Released

Obsoleted

Not Assigned