BioLiP

PDB

BioLiP

PDB CCD ID:

109

Number of entries in BioLiP:

Chemical formula:

C11 H15 N3 O3

InChI:

InChI=1S/C11H15N3O3/c1-6(11(16)17)14-5-8-3-2-7(10(12)13)4-9(8)15/h2-4,6,14-15H,5H2,1H3,(H3,12,13)(H,16,17)/t6-/m0/s1

InChIKey:

DQRWCBYLVLYBIF-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C@H](NCc1ccc(cc1O)C(N)=N)C(O)=O
ACDLabs 10.04	O=C(O)C(NCc1ccc(cc1O)C(=[N@H])N)C
OpenEye OEToolkits 1.5.0	CC(C(=O)O)NCc1ccc(cc1O)C(=N)N
OpenEye OEToolkits 1.5.0	C[C@@H](C(=O)O)NCc1ccc(cc1O)C(=N)N
CACTVS 3.341	C[CH](NCc1ccc(cc1O)C(N)=N)C(O)=O

Name:

2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC ACID

ZINC:

ZINC000006467842

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).