BioLiP

PDB

BioLiP

PDB CCD ID:

IIN

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 O

InChI:

InChI=1S/C15H14N2O/c1-17-14(18)12-9-5-6-10-13(12)15(17,16)11-7-3-2-4-8-11/h2-10H,16H2,1H3/t15-/m1/s1

InChIKey:

UFKAZIHEPKPBQF-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1C(=O)c2ccccc2C1(c3ccccc3)N
CACTVS 3.341	CN1C(=O)c2ccccc2[C]1(N)c3ccccc3
ACDLabs 10.04	O=C3c1ccccc1C(c2ccccc2)(N)N3C
OpenEye OEToolkits 1.5.0	CN1C(=O)c2ccccc2[C@]1(c3ccccc3)N
CACTVS 3.341	CN1C(=O)c2ccccc2[C@@]1(N)c3ccccc3

Name:

2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-ONE

ZINC:

ZINC000028471878

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).