Chemical Components in the PDB

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9P2 : Summary

Code

9P2

One-letter code

X

Molecule name

1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-(1,3-benzodioxol-5-yl)-~{N}-(1,3-benzodioxol-5-ylmethyl)-~{N}-[(3-butyl-2,5-diphenyl-imidazol-4-yl)methyl]methanamine

Formula

C36 H35 N3 O4

Formal charge

0

Molecular weight

573.681 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7
SMILES OpenEye OEToolkits 2.0.6 CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc5c(c4)OCO5)Cc6ccc7c(c6)OCO7
Canonical SMILES CACTVS 3.385 CCCCn1c(CN(Cc2ccc3OCOc3c2)Cc4ccc5OCOc5c4)c(nc1c6ccccc6)c7ccccc7
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCn1c(c(nc1c2ccccc2)c3ccccc3)CN(Cc4ccc5c(c4)OCO5)Cc6ccc7c(c6)OCO7

IUPAC InChI

InChI=1S/C36H35N3O4/c1-2-3-18-39-30(35(28-10-6-4-7-11-28)37-36(39)29-12-8-5-9-13-29)23-38(21-26-14-16-31-33(19-26)42-24-40-31)22-27-15-17-32-34(20-27)43-25-41-32/h4-17,19-20H,2-3,18,21-25H2,1H3

IUPAC InChI key

ITACCRHKSPSKKL-UHFFFAOYSA-N
9P2

wwPDB Information

Atom count

78 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-19

Last modified at

2018-01-05

Status

Released

Obsoleted

Not Assigned