Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

M4J : Summary

Code

M4J

One-letter code

X

Molecule name

N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
OpenEye OEToolkits 2.0.7 2-azanyl-~{N}-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamide

Formula

C26 H19 F3 N4 O

Formal charge

0

Molecular weight

460.45 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c5cc4c3c(cc(c2n(c1ccc(NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5
SMILES CACTVS 3.385 NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5ccccc45)c3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(cc5)NC(=O)CN)C(F)(F)F
Canonical SMILES CACTVS 3.385 NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5ccccc45)c3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(cc5)NC(=O)CN)C(F)(F)F

IUPAC InChI

InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)

IUPAC InChI key

YULUCECVQOCQFQ-UHFFFAOYSA-N
M4J

wwPDB Information

Atom count

53 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-22

Last modified at

2019-11-08

Status

Released

Obsoleted

Not Assigned