BioLiP

PDB

BioLiP

PDB CCD ID:

BNN

Number of entries in BioLiP:

Chemical formula:

C12 H15 N3 O3

InChI:

InChI=1S/C12H15N3O3/c1-7(16)15-10(12(17)18)6-8-2-4-9(5-3-8)11(13)14/h2-5,10H,6H2,1H3,(H3,13,14)(H,15,16)(H,17,18)/t10-/m0/s1

InChIKey:

OKWDELZOYQDSQL-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C(NC(=O)C)Cc1ccc(cc1)C(=[N@H])N
CACTVS 3.370	CC(=O)N[CH](Cc1ccc(cc1)C(N)=N)C(O)=O
OpenEye OEToolkits 1.7.2	CC(=O)NC(Cc1ccc(cc1)C(=N)N)C(=O)O
OpenEye OEToolkits 1.7.2	[H]/N=C(\c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)C)/N
CACTVS 3.370	CC(=O)N[C@@H](Cc1ccc(cc1)C(N)=N)C(O)=O

Name:

ACETYL-P-AMIDINOPHENYLALANINE

ZINC:

ZINC000006614430

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).