BioLiP

PDB

BioLiP

PDB CCD ID:

A1CWM

Number of entries in BioLiP:

Chemical formula:

C17 H18 N2 O

InChI:

InChI=1S/C17H18N2O/c18-15-12-19(16-9-5-4-8-14(15)16)17(20)11-10-13-6-2-1-3-7-13/h1-9,15H,10-12,18H2/t15-/m1/s1

InChIKey:

WGPNFVQWZHRMGQ-OAHLLOKOSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	NC1CN(c2ccccc21)C(=O)CCc1ccccc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CCC(=O)N2C[C@H](c3c2cccc3)N
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)CCC(=O)N2CC(c3c2cccc3)N
CACTVS 3.385	N[CH]1CN(C(=O)CCc2ccccc2)c3ccccc13
CACTVS 3.385	N[C@@H]1CN(C(=O)CCc2ccccc2)c3ccccc13

Name:

1-[(3S)-3-amino-2,3-dihydro-1H-indol-1-yl]-3-phenylpropan-1-one

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).