Chemical Components in the PDB

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3XV : Summary

Code

3XV

One-letter code

X

Molecule name

N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
OpenEye OEToolkits 1.9.2 N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanyl-propyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

Formula

C20 H25 N5 O3

Formal charge

0

Molecular weight

383.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC(O)CN2Cc1ccccc1CC2)c4ncnc(NC3COC3)c4
SMILES CACTVS 3.385 O[CH](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cc(ncn3)NC4COC4)O
Canonical SMILES CACTVS 3.385 O[C@@H](CNC(=O)c1cc(NC2COC2)ncn1)CN3CCc4ccccc4C3
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cc(ncn3)NC4COC4)O

IUPAC InChI

InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1

IUPAC InChI key

ZKXZLIFRWWKZRY-KRWDZBQOSA-N
3XV

wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-12-08

Last modified at

2015-04-17

Status

Released

Obsoleted

Not Assigned