BioLiP

PDB

BioLiP

PDB CCD ID:

BC1

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O3

InChI:

InChI=1S/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)

InChIKey:

FRBAOMHMZCGBOJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1c2ccccc2C(c3c1cccc3)(C#N)C(=O)NCCC(=O)O
ACDLabs 10.04	O=C(O)CCNC(=O)C3(C#N)c1c(cccc1)N(c2c3cccc2)C
CACTVS 3.341	CN1c2ccccc2C(C#N)(C(=O)NCCC(O)=O)c3ccccc13

Name:

3-{[(9-CYANO-9,10-DIHYDRO-10-METHYLACRIDIN-9-YL)CARBONYL]AMINO}PROPANOIC ACID

DrugBank:

DB07441

ZINC:

ZINC000002047786

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).