Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

P5V : Summary

Code

P5V

One-letter code

X

Molecule name

(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one
OpenEye OEToolkits 2.0.7 (3~{S})-1'-cyclopropylcarbonyl-5-quinoxalin-6-yl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one

Formula

C23 H20 N4 O2

Formal charge

0

Molecular weight

384.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(=O)Nc1ccc(cc1C24CCCN4C(=O)C3CC3)c5cc6c(cc5)nccn6
SMILES CACTVS 3.385 O=C1Nc2ccc(cc2[C]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1c3ccc4c(c3)C5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2
Canonical SMILES CACTVS 3.385 O=C1Nc2ccc(cc2[C@@]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1c3ccc4c(c3)[C@@]5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2

IUPAC InChI

InChI=1S/C23H20N4O2/c28-21(14-2-3-14)27-11-1-8-23(27)17-12-15(4-6-18(17)26-22(23)29)16-5-7-19-20(13-16)25-10-9-24-19/h4-7,9-10,12-14H,1-3,8,11H2,(H,26,29)/t23-/m0/s1

IUPAC InChI key

PXPGVPPGCPSCSN-QHCPKHFHSA-N
P5V

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-31

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned