Chemical Components in the PDB

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I16 : Summary

Code

I16

One-letter code

X

Molecule name

5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine
OpenEye OEToolkits 2.0.6 5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-~{N}-(piperidin-4-ylmethyl)pyrazin-2-amine

Formula

C27 H29 N5 O

Formal charge

0

Molecular weight

439.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NCc1ccc(cc1)c2ncc(nc2c4ccc(c3ccoc3)cc4)NCC5CCNCC5
SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc(cc4)c5ccoc5
Canonical SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(NCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)NCC3CCNCC3)c4ccc(cc4)c5ccoc5

IUPAC InChI

InChI=1S/C27H29N5O/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-33-18-24)32-25(17-31-26)30-16-20-9-12-29-13-10-20/h1-8,11,14,17-18,20,29H,9-10,12-13,15-16,28H2,(H,30,32)

IUPAC InChI key

INAQUPORVOZIIL-UHFFFAOYSA-N
I16

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-04

Last modified at

2019-05-10

Status

Released

Obsoleted

Not Assigned