Chemical Components in the PDB

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0M2 : Summary

Code

0M2

One-letter code

X

Molecule name

(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol

Formula

C19 H20 N2 O

Formal charge

0

Molecular weight

292.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4
SMILES CACTVS 3.370 C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
SMILES OpenEye OEToolkits 1.7.6 CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O
Canonical SMILES CACTVS 3.370 C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O

IUPAC InChI

InChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1

IUPAC InChI key

KUHCFTHIRUPZQC-CYBMUJFWSA-N
0M2

wwPDB Information

Atom count

42 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned