Chemical Components in the PDB

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9SU : Summary

Code

9SU

One-letter code

X

Molecule name

2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
OpenEye OEToolkits 2.0.6 2-(4-chloranylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-5,6,7,8-tetrahydro-3~{H}-quinazolin-4-one

Formula

C20 H23 Cl N4 O

Formal charge

0

Molecular weight

370.876 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C15(CNc2c1c(ccc2)Cl)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
SMILES CACTVS 3.385 Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12
SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2
Canonical SMILES CACTVS 3.385 Clc1cccc2NCC3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)c12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2c(c(c1)Cl)C3(CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CN2

IUPAC InChI

InChI=1S/C20H23ClN4O/c21-14-5-3-7-16-17(14)20(12-22-16)8-10-25(11-9-20)19-23-15-6-2-1-4-13(15)18(26)24-19/h3,5,7,22H,1-2,4,6,8-12H2,(H,23,24,26)

IUPAC InChI key

VYNMMNYWFMDPRI-UHFFFAOYSA-N
9SU

wwPDB Information

Atom count

49 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-19

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned