Chemical Components in the PDB

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DJ8 : Summary

Code

DJ8

One-letter code

X

Molecule name

1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea

Formula

C25 H25 Cl N6 O3

Formal charge

0

Molecular weight

492.957 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(Cl)ccc1CNC(=O)Nc2ccc3cc2OCCOCCNc4ccn5ncc3c5n4
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1CNC(=O)Nc2ccc-3cc2OCCOCCNc4ccn5c(c3cn5)n4)Cl
Canonical SMILES CACTVS 3.385 Cc1cc(Cl)ccc1CNC(=O)Nc2ccc3cc2OCCOCCNc4ccn5ncc3c5n4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(ccc1CNC(=O)Nc2ccc-3cc2OCCOCCNc4ccn5c(c3cn5)n4)Cl

IUPAC InChI

InChI=1S/C25H25ClN6O3/c1-16-12-19(26)4-2-18(16)14-28-25(33)30-21-5-3-17-13-22(21)35-11-10-34-9-7-27-23-6-8-32-24(31-23)20(17)15-29-32/h2-6,8,12-13,15H,7,9-11,14H2,1H3,(H,27,31)(H2,28,30,33)

IUPAC InChI key

SMEVONJPJBGLLE-UHFFFAOYSA-N
DJ8

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-15

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned