Chemical Components in the PDB

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9ZP : Summary

Code

9ZP

One-letter code

X

Molecule name

4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(3aS,4R)-5-cyclopentyl-4-ethyl-3,3a,4,5-tetrahydro[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino}-N-cyclopropyl-3-methoxybenzamide
OpenEye OEToolkits 1.9.2 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide

Formula

C25 H32 N8 O2

Formal charge

0

Molecular weight

476.574 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)c2ccc(c(OC)c2)Nc5nc4N(C(C3N(C=NN3)c4cn5)CC)C6CCCC6
SMILES CACTVS 3.385 CC[CH]1[CH]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6
SMILES OpenEye OEToolkits 1.9.2 CCC1C2NN=CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CC6
Canonical SMILES CACTVS 3.385 CC[C@@H]1[C@@H]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6
Canonical SMILES OpenEye OEToolkits 1.9.2 CC[C@@H]1C2NN=CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CC6

IUPAC InChI

InChI=1S/C25H32N8O2/c1-3-19-23-31-27-14-32(23)20-13-26-25(30-22(20)33(19)17-6-4-5-7-17)29-18-11-8-15(12-21(18)35-2)24(34)28-16-9-10-16/h8,11-14,16-17,19,23,31H,3-7,9-10H2,1-2H3,(H,28,34)(H,26,29,30)/t19-,23-/m1/s1

IUPAC InChI key

BNAAGNVFCJFJIF-AUSIDOKSSA-N
9ZP

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-14

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned