BioLiP

PDB

BioLiP

PDB CCD ID:

3N3

Number of entries in BioLiP:

Chemical formula:

C17 H15 N O4

InChI:

InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m0/s1

InChIKey:

BSOYWTITVKXHLM-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O
CACTVS 3.370	OC(=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.0	c1ccc(cc1)COC(=O)N2c3ccccc3C[C@H]2C(=O)O
CACTVS 3.370	OC(=O)[C@@H]1Cc2ccccc2N1C(=O)OCc3ccccc3
ACDLabs 12.01	O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3

Name:

(2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

ChEMBL:

CHEMBL1230160

ZINC:

ZINC000000158774

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).