BioLiP

PDB

BioLiP

PDB CCD ID:

RHP

Number of entries in BioLiP:

Chemical formula:

C12 H13 N O

InChI:

InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1

InChIKey:

NRSDGDXUWMMUEV-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Oc1ccc2CC[CH](NCC#C)c2c1
OpenEye OEToolkits 1.5.0	C#CCNC1CCc2c1cc(cc2)O
CACTVS 3.341	Oc1ccc2CC[C@@H](NCC#C)c2c1
OpenEye OEToolkits 1.5.0	C#CCN[C@@H]1CCc2c1cc(cc2)O
ACDLabs 10.04	Oc1ccc2c(c1)C(NCC#C)CC2

Name:

(3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL;
5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN

ChEMBL:

CHEMBL371428

DrugBank:

DB04307

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).