BioLiP

PDB

BioLiP

PDB CCD ID:

BF9

Number of entries in BioLiP:

Chemical formula:

C22 H21 N3 O5

InChI:

InChI=1S/C22H21N3O5/c1-13(26)19(23)21-24-17(22(30)25(21)12-18(27)28)11-14-7-9-16(10-8-14)20(29)15-5-3-2-4-6-15/h2-11,13,19,26H,12,23H2,1H3,(H,27,28)/b17-11-/t13-,19-/m0/s1

InChIKey:

QQKMSEAMLFRSCX-GBQBQLPHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](O)[C@H](N)C1=NC(=C/c2ccc(cc2)C(=O)c3ccccc3)\C(=O)N1CC(O)=O
CACTVS 3.385	C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.6	CC(C(C1=NC(=Cc2ccc(cc2)C(=O)c3ccccc3)C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 2.0.6	C[C@@H]([C@@H](C1=N/C(=C\c2ccc(cc2)C(=O)c3ccccc3)/C(=O)N1CC(=O)O)N)O
ACDLabs 12.01	c1ccccc1C(c3ccc(\C=C2\C(N(C(C(C(O)C)N)=N2)CC(=O)O)=O)cc3)=O

Name:

[(4Z)-2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-{[4-(benzenecarbonyl)phenyl]methylidene}-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
PEPTIDE DERIVED CHROMOPHORE

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).