Chemical Components in the PDB

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7FK : Summary

Code

7FK

One-letter code

X

Molecule name

15-Chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydrobenz[c][1]azacyclohexadecine-1,13(2H,14H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5E)-15-chloro-16,18-dihydroxy-2-methyl-3,4,7,8,9,10,11,12-octahydro-2-benzazacyclohexadecine-1,13(2H,14H)-dione
OpenEye OEToolkits 1.9.2 (10E)-20-chloranyl-14-methyl-17,19-bis(oxidanyl)-14-azabicyclo[14.4.0]icosa-1(16),10,17,19-tetraene-3,15-dione

Formula

C20 H26 Cl N O4

Formal charge

0

Molecular weight

379.878 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCCC=CCCN2C
SMILES CACTVS 3.385 CN1CCC=CCCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
SMILES OpenEye OEToolkits 1.9.2 CN1CCC=CCCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
Canonical SMILES CACTVS 3.385 CN1CC/C=C/CCCCCCC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CN1CC/C=C/CCCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O

IUPAC InChI

InChI=1S/C20H26ClNO4/c1-22-11-9-7-5-3-2-4-6-8-10-14(23)12-15-18(20(22)26)16(24)13-17(25)19(15)21/h5,7,13,24-25H,2-4,6,8-12H2,1H3/b7-5+

IUPAC InChI key

UIQMIQCVIZUPCD-FNORWQNLSA-N
7FK

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-08

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned