Chemical Components in the PDB

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BQ3 : Summary

Code

BQ3

One-letter code

X

Molecule name

tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate
OpenEye OEToolkits 2.0.6 ~{tert}-butyl 7-azanyl-3,4-dihydro-1~{H}-isoquinoline-2-carboxylate

Formula

C14 H20 N2 O2

Formal charge

0

Molecular weight

248.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(OC(=O)N1Cc2c(CC1)ccc(N)c2)(C)(C)C
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N1CCc2ccc(cc2C1)N
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N1CCc2ccc(cc2C1)N

IUPAC InChI

InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3

IUPAC InChI key

AGRBXKCSGCUXST-UHFFFAOYSA-N
BQ3

wwPDB Information

Atom count

38 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-28

Last modified at

2019-10-11

Status

Released

Obsoleted

Not Assigned