Chemical Components in the PDB

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5PZ : Summary

Code

5PZ

One-letter code

X

Molecule name

(1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 (1~{R})-2-[2-azanylidene-3-[(2-methylphenyl)methyl]benzimidazol-1-yl]-1-(3,4-dichlorophenyl)ethanol

Formula

C23 H21 Cl2 N3 O

Formal charge

0

Molecular weight

426.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccccc1CN2C(=N)N(C[CH](O)c3ccc(Cl)c(Cl)c3)c4ccccc24
SMILES OpenEye OEToolkits 2.0.4 Cc1ccccc1CN2c3ccccc3N(C2=N)CC(c4ccc(c(c4)Cl)Cl)O
Canonical SMILES CACTVS 3.385 Cc1ccccc1CN2C(=N)N(C[C@H](O)c3ccc(Cl)c(Cl)c3)c4ccccc24
Canonical SMILES OpenEye OEToolkits 2.0.4 [H]/N=C\1/N(c2ccccc2N1C[C@@H](c3ccc(c(c3)Cl)Cl)O)Cc4ccccc4C

IUPAC InChI

InChI=1S/C23H21Cl2N3O/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16/h2-12,22,26,29H,13-14H2,1H3/b26-23-/t22-/m0/s1

IUPAC InChI key

BEKCHDAUQRKKOP-NFLAHJKKSA-N
5PZ

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-06

Last modified at

2016-03-04

Status

Released

Obsoleted

Not Assigned