Chemical Components in the PDB

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9OL : Summary

Code

9OL

One-letter code

X

Molecule name

5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine
OpenEye OEToolkits 2.0.6 5,5-dimethyl-8-(1-piperidin-4-ylethenyl)-6~{H}-benzo[h]quinazolin-4-amine

Formula

C21 H26 N4

Formal charge

0

Molecular weight

334.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)C(C4)(C)C
SMILES CACTVS 3.385 CC1(C)Cc2cc(ccc2c3ncnc(N)c13)C(=C)C4CCNCC4
SMILES OpenEye OEToolkits 2.0.6 CC1(Cc2cc(ccc2-c3c1c(ncn3)N)C(=C)C4CCNCC4)C
Canonical SMILES CACTVS 3.385 CC1(C)Cc2cc(ccc2c3ncnc(N)c13)C(=C)C4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1(Cc2cc(ccc2-c3c1c(ncn3)N)C(=C)C4CCNCC4)C

IUPAC InChI

InChI=1S/C21H26N4/c1-13(14-6-8-23-9-7-14)15-4-5-17-16(10-15)11-21(2,3)18-19(17)24-12-25-20(18)22/h4-5,10,12,14,23H,1,6-9,11H2,2-3H3,(H2,22,24,25)

IUPAC InChI key

CFHXHGOVQUZDEY-UHFFFAOYSA-N
9OL

wwPDB Information

Atom count

51 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-14

Last modified at

2018-09-28

Status

Released

Obsoleted

Not Assigned