Chemical Components in the PDB

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9H9 : Summary

Code

9H9

One-letter code

X

Molecule name

2-[4,6-difluoro-1-(2-hydroxyethyl)-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-[4,6-difluoro-1-(2-hydroxyethyl)-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-[4,6-bis(fluoranyl)-1-(2-hydroxyethyl)spiro[2~{H}-indole-3,4'-piperidine]-1'-yl]-5,6,7,8-tetrahydro-3~{H}-quinazolin-4-one

Formula

C22 H26 F2 N4 O2

Formal charge

0

Molecular weight

416.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C15(CN(c2c1c(cc(F)c2)F)CCO)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
SMILES CACTVS 3.385 OCCN1CC2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5c(F)cc(F)cc15
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1N(CC23CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F
Canonical SMILES CACTVS 3.385 OCCN1CC2(CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3)c5c(F)cc(F)cc15
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1N(CC23CCN(CC3)C4=NC5=C(CCCC5)C(=O)N4)CCO)F)F

IUPAC InChI

InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)

IUPAC InChI key

FZQYCOUBRJEYBC-UHFFFAOYSA-N
9H9

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-27

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned