Chemical Components in the PDB

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HLJ : Summary

Code

HLJ

One-letter code

X

Molecule name

N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
OpenEye OEToolkits 2.0.6 3-[(2-azanylidene-3-methyl-imidazol-1-yl)methyl]-~{N}-[(3,4-dichlorophenyl)methyl]-5-(6-fluoranyl-2-methyl-pyridin-3-yl)benzamide

Formula

C25 H22 Cl2 F N5 O

Formal charge

0

Molecular weight

498.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(Cc1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)F)cc(CN3\C(=N)N(C)C=C3)c4
SMILES CACTVS 3.385 CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N
SMILES OpenEye OEToolkits 2.0.6 Cc1c(ccc(n1)F)c2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)CN4C=CN(C4=N)C
Canonical SMILES CACTVS 3.385 CN1C=CN(Cc2cc(cc(c2)c3ccc(F)nc3C)C(=O)NCc4ccc(Cl)c(Cl)c4)C1=N
Canonical SMILES OpenEye OEToolkits 2.0.6 [H]/N=C/1\N(C=CN1Cc2cc(cc(c2)C(=O)NCc3ccc(c(c3)Cl)Cl)c4ccc(nc4C)F)C

IUPAC InChI

InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+

IUPAC InChI key

ZPVQIJIWGMKMQN-XLVZBRSZSA-N
HLJ

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-11

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned