Chemical Components in the PDB

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3U1 : Summary

Code

3U1

One-letter code

X

Molecule name

3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole
OpenEye OEToolkits 1.9.2 3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-[2,6-bis(fluoranyl)phenyl]-1H-indazole

Formula

C24 H21 F2 N5 O

Formal charge

0

Molecular weight

433.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc6cccc(F)c6c1cc2c(cc1)nnc2c5nc(OC4C3(CC3)CCNC4)cnc5
SMILES CACTVS 3.385 Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[CH]5CNCCC56CC6)n4)c3c2
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4)OC5CNCCC56CC6)F
Canonical SMILES CACTVS 3.385 Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4)O[C@H]5CNCCC56CC6)F

IUPAC InChI

InChI=1S/C24H21F2N5O/c25-16-2-1-3-17(26)22(16)14-4-5-18-15(10-14)23(31-30-18)19-11-28-13-21(29-19)32-20-12-27-9-8-24(20)6-7-24/h1-5,10-11,13,20,27H,6-9,12H2,(H,30,31)/t20-/m0/s1

IUPAC InChI key

FCGLYPSBPNFQRF-FQEVSTJZSA-N
3U1

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-27

Last modified at

2015-01-30

Status

Released

Obsoleted

Not Assigned