Chemical Components in the PDB

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A1LVW : Summary

Code

A1LVW

One-letter code

X

Molecule name

Lys01

Synonyms

~{N}-(7-chloranylquinolin-4-yl)-~{N}'-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]-~{N}'-methyl-ethane-1,2-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(7-chloranylquinolin-4-yl)-~{N}'-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]-~{N}'-methyl-ethane-1,2-diamine

Formula

C23 H23 Cl2 N5

Formal charge

0

Molecular weight

440.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(CCNc1ccnc2cc(Cl)ccc12)CCNc3ccnc4cc(Cl)ccc34
SMILES OpenEye OEToolkits 2.0.7 CN(CCNc1ccnc2c1ccc(c2)Cl)CCNc3ccnc4c3ccc(c4)Cl
Canonical SMILES CACTVS 3.385 CN(CCNc1ccnc2cc(Cl)ccc12)CCNc3ccnc4cc(Cl)ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CCNc1ccnc2c1ccc(c2)Cl)CCNc3ccnc4c3ccc(c4)Cl

IUPAC InChI

InChI=1S/C23H23Cl2N5/c1-30(12-10-28-20-6-8-26-22-14-16(24)2-4-18(20)22)13-11-29-21-7-9-27-23-15-17(25)3-5-19(21)23/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)

IUPAC InChI key

WDGQVCRQXSYPCW-UHFFFAOYSA-N
A1LVW

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-01-09

Last modified at

2024-04-05

Status

Released

Obsoleted

Not Assigned