BioLiP

PDB

BioLiP

PDB CCD ID:

X9Q

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O3

InChI:

InChI=1S/C14H17N3O3/c1-9(15)13-16-11(7-10-5-3-2-4-6-10)14(20)17(13)8-12(18)19/h2-6,9,13H,7-8,15H2,1H3,(H,18,19)/t9-,13-/m0/s1

InChIKey:

IGZCWBWPHPOBFS-ZANVPECISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N
OpenEye OEToolkits 1.5.0	C[C@@H](C1N=C(C(=O)N1CC(=O)O)Cc2ccccc2)N
CACTVS 3.341	C[C@H](N)[C@H]1N=C(Cc2ccccc2)C(=O)N1CC(O)=O
CACTVS 3.341	C[CH](N)[CH]1N=C(Cc2ccccc2)C(=O)N1CC(O)=O
ACDLabs 10.04	O=C1C(=NC(N1CC(=O)O)C(N)C)Cc2ccccc2

Name:

{(2S)-2-[(1S)-1-AMINOETHYL]-4-BENZYL-5-OXO-2,5-DIHYDRO-1H-IMIDAZOL-1-YL}ACETIC ACID;
CHROMOPHORE (ALA, PHE, GLY)

ZINC:

ZINC000103560997

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).