Chemical Components in the PDB

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F7I : Summary

Code

F7I

One-letter code

X

Molecule name

~{N}-(phenylmethyl)-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-heptaene-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 ~{N}-(phenylmethyl)-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-heptaene-5-carboxamide

Formula

C24 H23 N5 O3

Formal charge

0

Molecular weight

429.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCc1ccccc1)c2ccc3cc2OCCOCCNc4ccn5ncc3c5n4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)c2ccc-3cc2OCCOCCNc4ccn5c(c3cn5)n4
Canonical SMILES CACTVS 3.385 O=C(NCc1ccccc1)c2ccc3cc2OCCOCCNc4ccn5ncc3c5n4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CNC(=O)c2ccc-3cc2OCCOCCNc4ccn5c(c3cn5)n4

IUPAC InChI

InChI=1S/C24H23N5O3/c30-24(26-15-17-4-2-1-3-5-17)19-7-6-18-14-21(19)32-13-12-31-11-9-25-22-8-10-29-23(28-22)20(18)16-27-29/h1-8,10,14,16H,9,11-13,15H2,(H,25,28)(H,26,30)

IUPAC InChI key

QUXWMXHXYXTBRA-UHFFFAOYSA-N
F7I

wwPDB Information

Atom count

55 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-19

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned