Chemical Components in the PDB

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1OC : Summary

Code

1OC

One-letter code

X

Molecule name

N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 1.7.6 5-[[(3R,4R)-3-fluoranylpiperidin-4-yl]methylamino]-N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C26 H24 F2 N8 O

Formal charge

0

Molecular weight

502.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1c2cc3c(nc2)ncc3NC(=O)c4c5nc(ccn5nc4)NCC6CCNCC6F
SMILES CACTVS 3.370 F[CH]1CNCC[CH]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NCC6CCNCC6F)F
Canonical SMILES CACTVS 3.370 F[C@H]1CNCC[C@@H]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)c2cc3c(c[nH]c3nc2)NC(=O)c4cnn5c4nc(cc5)NC[C@H]6CCNC[C@@H]6F)F

IUPAC InChI

InChI=1S/C26H24F2N8O/c27-20-4-2-1-3-17(20)16-9-18-22(14-32-24(18)31-11-16)34-26(37)19-12-33-36-8-6-23(35-25(19)36)30-10-15-5-7-29-13-21(15)28/h1-4,6,8-9,11-12,14-15,21,29H,5,7,10,13H2,(H,30,35)(H,31,32)(H,34,37)/t15-,21+/m1/s1

IUPAC InChI key

BEXSRDRFSVXXPU-VFNWGFHPSA-N
1OC

wwPDB Information

Atom count

61 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-09

Last modified at

2013-05-10

Status

Released

Obsoleted

Not Assigned