Chemical Components in the PDB

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XJ1 : Summary

Code

XJ1

One-letter code

X

Molecule name

(2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-3-(3-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
OpenEye OEToolkits 1.6.1 (E)-3-[3-[6-[(4-aminocyclohexyl)amino]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\c3cccc(c2nc(NC1CCC(N)CC1)cnc2)c3
SMILES CACTVS 3.352 N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=CC(O)=O)c3
SMILES OpenEye OEToolkits 1.6.1 c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)C=CC(=O)O
Canonical SMILES CACTVS 3.352 N[C@@H]1CC[C@H](CC1)Nc2cncc(n2)c3cccc(\C=C\C(O)=O)c3
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(cc(c1)c2cncc(n2)NC3CCC(CC3)N)\C=C\C(=O)O

IUPAC InChI

InChI=1S/C19H22N4O2/c20-15-5-7-16(8-6-15)22-18-12-21-11-17(23-18)14-3-1-2-13(10-14)4-9-19(24)25/h1-4,9-12,15-16H,5-8,20H2,(H,22,23)(H,24,25)/b9-4+/t15-,16-

IUPAC InChI key

GPICQYUBSFLTRN-OIQFLZLASA-N
XJ1

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

2010-07-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned