Chemical Components in the PDB

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P04 : Summary

Code

P04

One-letter code

X

Molecule name

19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one

Systematic names

ProgramVersionName
ACDLabs 10.04 19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one

Formula

C19 H21 N7 O

Formal charge

0

Molecular weight

363.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C5Nc1cccc(c1)Nc3nc2c(cnn2c(n3)NC4CC4)CCCC5
SMILES CACTVS 3.341 O=C1CCCCc2cnn3c(NC4CC4)nc(Nc5cccc(N1)c5)nc23
SMILES OpenEye OEToolkits 1.5.0 c1cc2cc(c1)NC(=O)CCCCc3cnn4c3nc(nc4NC5CC5)N2
Canonical SMILES CACTVS 3.341 O=C1CCCCc2cnn3c(NC4CC4)nc(Nc5cccc(N1)c5)nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cc(c1)NC(=O)CCCCc3cnn4c3nc(nc4NC5CC5)N2

IUPAC InChI

InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)

IUPAC InChI key

HIJNSOUPEZHEMC-UHFFFAOYSA-N
P04

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned