BioLiP

PDB

BioLiP

PDB CCD ID:

MA0

Number of entries in BioLiP:

Chemical formula:

C13 H16 N O

InChI:

InChI=1S/C13H15NO/c1-3-8-14(2)13-7-5-10-4-6-11(15)9-12(10)13/h3-4,6,8-9,13H,1,5,7H2,2H3/p+1/b14-8+/t13-/m1/s1

InChIKey:

ORDHHPNCLHHGNQ-SJWLEHQBSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	Oc1ccc2c(c1)C([N+](=C\C=C)\C)CC2
CACTVS 3.385	C[N+](=CC=C)[CH]1CCc2ccc(O)cc12
CACTVS 3.385	C[N+](=C/C=C)\[C@@H]1CCc2ccc(O)cc12
OpenEye OEToolkits 1.7.5	C[N+](=CC=C)C1CCc2c1cc(cc2)O
OpenEye OEToolkits 1.7.5	C/[N+](=C\C=C)/[C@@H]1CCc2c1cc(cc2)O

Name:

(1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP-2-EN-1-YLIDENE]INDAN-1-AMINIUM

ZINC:

ZINC000038425443

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).