Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

QPD : Summary

Code

QPD

One-letter code

X

Molecule name

(2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-[2-(1~{H}-indol-3-ylcarbonyl)hydrazinyl]-2-phenyl-ethanamide

Formula

C17 H16 N4 O2

Formal charge

0

Molecular weight

308.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2ccc3ncc(C(=O)NNC(c1ccccc1)C(=O)N)c3c2
SMILES CACTVS 3.385 NC(=O)[CH](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(C(=O)N)NNC(=O)c2c[nH]c3c2cccc3
Canonical SMILES CACTVS 3.385 NC(=O)[C@H](NNC(=O)c1c[nH]c2ccccc12)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H](C(=O)N)NNC(=O)c2c[nH]c3c2cccc3

IUPAC InChI

InChI=1S/C17H16N4O2/c18-16(22)15(11-6-2-1-3-7-11)20-21-17(23)13-10-19-14-9-5-4-8-12(13)14/h1-10,15,19-20H,(H2,18,22)(H,21,23)/t15-/m1/s1

IUPAC InChI key

WSPHGVLLBKLDEN-OAHLLOKOSA-N
QPD

wwPDB Information

Atom count

39 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-05

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned