Chemical Components in the PDB

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B99 : Summary

Code

B99

One-letter code

X

Molecule name

(2S)-1-{[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy}-3-(1H-indol-3-yl)propan-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2S)-1-[6-furan-3-yl-5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxy-3-(1H-indol-3-yl)propan-2-amine

Formula

C28 H25 N5 O2

Formal charge

0

Molecular weight

463.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 Cc1[nH]nc2ccc(cc12)c3cc(OC[CH](N)Cc4c[nH]c5ccccc45)cnc3c6cocc6
SMILES OpenEye OEToolkits 1.7.0 Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c4ccoc4)OCC(Cc5c[nH]c6c5cccc6)N
Canonical SMILES CACTVS 3.352 Cc1[nH]nc2ccc(cc12)c3cc(OC[C@@H](N)Cc4c[nH]c5ccccc45)cnc3c6cocc6
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c2cc(ccc2n[nH]1)c3cc(cnc3c4ccoc4)OC[C@H](Cc5c[nH]c6c5cccc6)N

IUPAC InChI

InChI=1S/C28H25N5O2/c1-17-24-11-18(6-7-27(24)33-32-17)25-12-22(14-31-28(25)19-8-9-34-15-19)35-16-21(29)10-20-13-30-26-5-3-2-4-23(20)26/h2-9,11-15,21,30H,10,16,29H2,1H3,(H,32,33)/t21-/m0/s1

IUPAC InChI key

XONRTPBYDAFIRW-NRFANRHFSA-N
B99

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-11-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned