Chemical Components in the PDB

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985 : Summary

Code

985

One-letter code

X

Molecule name

(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
OpenEye OEToolkits 1.5.0 (E)-3-[3-[6-[(4S)-4-methyl-1,4-diazepan-1-yl]pyrazin-2-yl]phenyl]prop-2-enoic acid

Formula

C19 H22 N4 O2

Formal charge

0

Molecular weight

338.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)\C=C\c1cccc(c1)c3nc(N2CCCN(C)CC2)cnc3
SMILES CACTVS 3.341 CN1CCCN(CC1)c2cncc(n2)c3cccc(C=CC(O)=O)c3
SMILES OpenEye OEToolkits 1.5.0 CN1CCCN(CC1)c2cncc(n2)c3cccc(c3)C=CC(=O)O
Canonical SMILES CACTVS 3.341 CN1CCCN(CC1)c2cncc(n2)c3cccc(\C=C\C(O)=O)c3
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@]1CCCN(CC1)c2cncc(n2)c3cccc(c3)\C=C\C(=O)O

IUPAC InChI

InChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+

IUPAC InChI key

DTBFDAJNODVUMF-VOTSOKGWSA-N
985

wwPDB Information

Atom count

47 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned