Chemical Components in the PDB

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OAQ : Summary

Code

OAQ

One-letter code

X

Molecule name

{(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol

Synonyms

Oxamniquine

Systematic names

ProgramVersionName
ACDLabs 12.01 {(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl}methanol
OpenEye OEToolkits 1.7.6 [(2S)-7-nitro-2-[(propan-2-ylamino)methyl]-1,2,3,4-tetrahydroquinolin-6-yl]methanol

Formula

C14 H21 N3 O3

Formal charge

0

Molecular weight

279.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1c(cc2c(c1)NC(CC2)CNC(C)C)CO
SMILES CACTVS 3.385 CC(C)NC[CH]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)NCC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO
Canonical SMILES CACTVS 3.385 CC(C)NC[C@@H]1CCc2cc(CO)c(cc2N1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)NC[C@@H]1CCc2cc(c(cc2N1)[N+](=O)[O-])CO

IUPAC InChI

InChI=1S/C14H21N3O3/c1-9(2)15-7-12-4-3-10-5-11(8-18)14(17(19)20)6-13(10)16-12/h5-6,9,12,15-16,18H,3-4,7-8H2,1-2H3/t12-/m0/s1

IUPAC InChI key

XCGYUJZMCCFSRP-LBPRGKRZSA-N
OAQ

wwPDB Information

Atom count

41 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned