Chemical Components in the PDB

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IMJ : Summary

Code

IMJ

One-letter code

X

Molecule name

(2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
OpenEye OEToolkits 1.7.0 (E)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

Formula

C23 H24 N4 O2

Formal charge

0

Molecular weight

388.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2Nc1ncc(cc1CC2)\C=C\C(=O)N(C)Cc4c3ccccc3n(c4C)C
SMILES CACTVS 3.370 CN(Cc1c(C)n(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4c3
SMILES OpenEye OEToolkits 1.7.0 Cc1c(c2ccccc2n1C)CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4
Canonical SMILES CACTVS 3.370 CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c3cnc4NC(=O)CCc4c3
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(c2ccccc2n1C)CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)CC4

IUPAC InChI

InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+

IUPAC InChI key

PVNPCRMKZHRPEV-DHZHZOJOSA-N
IMJ

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned