Chemical Components in the PDB

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0SD : Summary

Code

0SD

One-letter code

X

Molecule name

2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(1-{[2-(2H-indazol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
OpenEye OEToolkits 1.7.6 2-[1-[[2-(2H-indazol-4-yl)-4-morpholin-4-yl-pyrido[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol

Formula

C27 H33 N7 O2

Formal charge

0

Molecular weight

487.597 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(nc1c(nc(cc1)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)c6cccc5nncc56
SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O
Canonical SMILES CACTVS 3.370 CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5cccc6n[nH]cc56
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4cccc5c4c[nH]n5)N6CCOCC6)O

IUPAC InChI

InChI=1S/C27H33N7O2/c1-27(2,35)18-8-10-33(11-9-18)17-19-6-7-23-24(29-19)26(34-12-14-36-15-13-34)31-25(30-23)20-4-3-5-22-21(20)16-28-32-22/h3-7,16,18,35H,8-15,17H2,1-2H3,(H,28,32)

IUPAC InChI key

YEOXTSXBPMKEQR-UHFFFAOYSA-N
0SD

wwPDB Information

Atom count

69 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-21

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned