BioLiP

PDB

BioLiP

PDB CCD ID:

RM2

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O

InChI:

InChI=1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1

InChIKey:

OFWOPQIDDNCCLL-KAQJVSAMSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1cccc2[CH](CCc12)N=CC=C
OpenEye OEToolkits 1.5.0	C=CC=NC1CCc2c1cccc2O
OpenEye OEToolkits 1.5.0	C=C\C=N\[C@@H]1CCc2c1cccc2O
CACTVS 3.341	Oc1cccc2[C@@H](CCc12)N=CC=C
ACDLabs 10.04	Oc1cccc2c1CCC2/N=C/C=C

Name:

4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN

DrugBank:

DB08480

ZINC:

ZINC000038425445

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).