BioLiP

PDB

BioLiP

PDB CCD ID:

DJO

Number of entries in BioLiP:

Chemical formula:

C17 H17 N O3

InChI:

InChI=1S/C17H17NO3/c19-11-15-10-14-8-4-5-9-16(14)18(15)17(20)21-12-13-6-2-1-3-7-13/h1-9,15,19H,10-12H2/t15-/m0/s1

InChIKey:

QSMOQTIGILELKY-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2CO
CACTVS 3.385	OC[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)COC(=O)N2c3ccccc3CC2CO
CACTVS 3.385	OC[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3

Name:

(phenylmethyl) (2S)-2-(hydroxymethyl)-2,3-dihydroindole-1-carboxylate;
Benzyl 2-(Hydroxymethyl)-1-Indolinecarboxylate

ZINC:

ZINC000000158776

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).