Chemical Components in the PDB

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JDS : Summary

Code

JDS

One-letter code

X

Molecule name

6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol

Formula

C23 H25 Cl N4 O2

Formal charge

0

Molecular weight

424.923 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O
Canonical SMILES CACTVS 3.385 O\N=C/c1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)/C=N\O)O

IUPAC InChI

InChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/b26-14-

IUPAC InChI key

AEGVBHAVNJPGMI-WGARJPEWSA-N
JDS

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-28

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned