Chemical Components in the PDB

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HK8 : Summary

Code

HK8

One-letter code

X

Molecule name

(3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-chloro-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl)acetic acid
OpenEye OEToolkits 1.7.6 2-(9-chloranyl-6-oxidanylidene-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)ethanoic acid

Formula

C15 H11 Cl N2 O3

Formal charge

0

Molecular weight

302.712 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc3cc1c(Nc2c(C(=O)N1)ccc(Cl)c2)cc3
SMILES CACTVS 3.370 OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)Cl
Canonical SMILES CACTVS 3.370 OC(=O)Cc1ccc2Nc3cc(Cl)ccc3C(=O)Nc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1CC(=O)O)NC(=O)c3ccc(cc3N2)Cl

IUPAC InChI

InChI=1S/C15H11ClN2O3/c16-9-2-3-10-12(7-9)17-11-4-1-8(6-14(19)20)5-13(11)18-15(10)21/h1-5,7,17H,6H2,(H,18,21)(H,19,20)

IUPAC InChI key

MFBFXFHWNXYFCJ-UHFFFAOYSA-N
HK8

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-02

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned