Chemical Components in the PDB

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8R2 : Summary

Code

8R2

One-letter code

X

Molecule name

(2S)-2-amino-N-[4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-hydroxy-propanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[(2-amino-3-cyano-1H-indol-5-yl)oxy]phenyl}-L-serinamide
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-N-[4-[(2-azanyl-3-cyano-1H-indol-5-yl)oxy]phenyl]-3-oxidanyl-propanamide

Formula

C18 H17 N5 O3

Formal charge

0

Molecular weight

351.359 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc3ccc(Oc1cc2c(cc1)nc(c2C#N)N)cc3)C(N)CO
SMILES CACTVS 3.385 N[CH](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)C(CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N
Canonical SMILES CACTVS 3.385 N[C@@H](CO)C(=O)Nc1ccc(Oc2ccc3[nH]c(N)c(C#N)c3c2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1NC(=O)[C@H](CO)N)Oc2ccc3c(c2)c(c([nH]3)N)C#N

IUPAC InChI

InChI=1S/C18H17N5O3/c19-8-14-13-7-12(5-6-16(13)23-17(14)21)26-11-3-1-10(2-4-11)22-18(25)15(20)9-24/h1-7,15,23-24H,9,20-21H2,(H,22,25)/t15-/m0/s1

IUPAC InChI key

COLOVWUHIINYEF-HNNXBMFYSA-N
8R2

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-27

Last modified at

2015-04-17

Status

Released

Obsoleted

Not Assigned