Chemical Components in the PDB

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6Q1 : Summary

Code

6Q1

One-letter code

X

Molecule name

15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]te traazacyclotetradecin-8(3H)-one

Synonyms

UNC2434

Systematic names

ProgramVersionName
ACDLabs 12.01 15-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-4,5,6,7,9,10,11,12-octahydro-2,16-(azenometheno)pyrrolo[2,1-d][1,3,5,9]tetraazacyclotetradecin-8(3H)-one

Formula

C26 H35 N7 O

Formal charge

0

Molecular weight

461.602 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1CN2CCN(C)CC2)c3cn4c5c3cnc(NCCCCC(NCCC4)=O)n5
SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)c3cn4CCCNC(=O)CCCCNc5ncc3c4n5
SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)Cc2ccc(cc2)c3cn4c5c3cnc(n5)NCCCCC(=O)NCCC4
Canonical SMILES CACTVS 3.385 CN1CCN(CC1)Cc2ccc(cc2)c3cn4CCCNC(=O)CCCCNc5ncc3c4n5
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)Cc2ccc(cc2)c3cn4c5c3cnc(n5)NCCCCC(=O)NCCC4

IUPAC InChI

InChI=1S/C26H35N7O/c1-31-13-15-32(16-14-31)18-20-6-8-21(9-7-20)23-19-33-12-4-11-27-24(34)5-2-3-10-28-26-29-17-22(23)25(33)30-26/h6-9,17,19H,2-5,10-16,18H2,1H3,(H,27,34)(H,28,29,30)

IUPAC InChI key

RYOJEPUQWYYQQK-UHFFFAOYSA-N
6Q1

wwPDB Information

Atom count

69 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned