Chemical Components in the PDB

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96Y : Summary

Code

96Y

One-letter code

X

Molecule name

1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{6-[(3R)-4,4-difluoropiperidin-3-yl]pyridin-2-yl}-6-(6-methylpyrazin-2-yl)-1H-pyrazolo[4,3-c]pyridine
OpenEye OEToolkits 2.0.6 1-[6-[(3~{R})-4,4-bis(fluoranyl)piperidin-3-yl]pyridin-2-yl]-6-(6-methylpyrazin-2-yl)pyrazolo[4,3-c]pyridine

Formula

C21 H19 F2 N7

Formal charge

0

Molecular weight

407.419 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1n(ncc1cnc2c3nc(C)cnc3)c5cccc(C4C(CCNC4)(F)F)n5
SMILES CACTVS 3.385 Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[CH]5CNCCC5(F)F
SMILES OpenEye OEToolkits 2.0.6 Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)C5CNCCC5(F)F
Canonical SMILES CACTVS 3.385 Cc1cncc(n1)c2cc3n(ncc3cn2)c4cccc(n4)[C@H]5CNCCC5(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cncc(n1)c2cc3c(cn2)cnn3c4cccc(n4)[C@H]5CNCCC5(F)F

IUPAC InChI

InChI=1S/C21H19F2N7/c1-13-8-25-12-18(28-13)17-7-19-14(9-26-17)10-27-30(19)20-4-2-3-16(29-20)15-11-24-6-5-21(15,22)23/h2-4,7-10,12,15,24H,5-6,11H2,1H3/t15-/m1/s1

IUPAC InChI key

OIZRMKSUYVZCDN-OAHLLOKOSA-N
96Y

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-04

Last modified at

2017-05-05

Status

Released

Obsoleted

Not Assigned