BioLiP

PDB

BioLiP

PDB CCD ID:

A1ILS

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O3

InChI:

InChI=1S/C20H23N3O3/c1-2-12-6-3-4-7-13(12)14-8-5-9-17-15(14)10-18(23-17)19(24)22-11-16(21)20(25)26/h3-9,16,18,23H,2,10-11,21H2,1H3,(H,22,24)(H,25,26)/t16-,18?/m1/s1

InChIKey:

NJILSLRVWSRFNN-PYUWXLGESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1ccccc1c2cccc3c2CC(N3)C(=O)NC[C@H](C(=O)O)N
OpenEye OEToolkits 2.0.7	CCc1ccccc1c2cccc3c2CC(N3)C(=O)NCC(C(=O)O)N
CACTVS 3.385	CCc1ccccc1c2cccc3N[C@@H](Cc23)C(=O)NC[C@@H](N)C(O)=O
CACTVS 3.385	CCc1ccccc1c2cccc3N[CH](Cc23)C(=O)NC[CH](N)C(O)=O

Name:

(2~{R})-2-azanyl-3-[[4-(2-ethylphenyl)-2,3-dihydro-1~{H}-indol-2-yl]carbonylamino]propanoic acid

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).