Chemical Components in the PDB

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7HK : Summary

Code

7HK

One-letter code

X

Molecule name

methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
OpenEye OEToolkits 1.7.6 methyl 2-[6-oxidanylidene-9-(pyridin-4-ylamino)-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]ethanoate

Formula

C21 H18 N4 O3

Formal charge

0

Molecular weight

374.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4
SMILES CACTVS 3.370 COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
SMILES OpenEye OEToolkits 1.7.6 COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4
Canonical SMILES CACTVS 3.370 COC(=O)Cc1ccc2Nc3cc(Nc4ccncc4)ccc3C(=O)Nc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 COC(=O)Cc1ccc2c(c1)NC(=O)c3ccc(cc3N2)Nc4ccncc4

IUPAC InChI

InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)

IUPAC InChI key

UHXSMHRHMWNZNO-UHFFFAOYSA-N
7HK

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-06

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned