BioLiP

PDB

BioLiP

PDB CCD ID:

NYC

Number of entries in BioLiP:

Chemical formula:

C17 H18 N4 O4

InChI:

InChI=1S/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19,22H,8,18H2,1H3,(H,23,24)/b13-6-/t9-,15+/m1/s1

InChIKey:

COQNVMWLDCUFMG-HNGJRXCUSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH](O)[CH](N)C1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O
CACTVS 3.341	C[C@@H](O)[C@H](N)C1=N\C(=C/c2c[nH]c3ccccc23)C(=O)N1CC(O)=O
ACDLabs 10.04	O=C1N(C(=N/C1=C\c3c2ccccc2nc3)C(N)C(O)C)CC(=O)O
OpenEye OEToolkits 1.5.0	CC(C(C1=NC(=Cc2c[nH]c3c2cccc3)C(=O)N1CC(=O)O)N)O
OpenEye OEToolkits 1.5.0	C[C@H]([C@@H](C1=N/C(=C\c2c[nH]c3c2cccc3)/C(=O)N1CC(=O)O)N)O

Name:

[(4E)-2-[(1R,2S)-1-AMINO-2-HYDROXYPROPYL]-4-(1H-INDOL-3-YLMETHYLENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID

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).