BioLiP

PDB

BioLiP

PDB CCD ID:

ZUN

Number of entries in BioLiP:

Chemical formula:

C18 H22 N4 O6

InChI:

InChI=1S/C18H22N4O6/c1-11-6-15(28-20-11)8-17(24)21-10-14(23)7-16(21)18(25)19-9-12-2-4-13(5-3-12)22(26)27/h2-6,14,16,23,26-27H,7-10H2,1H3,(H,19,25)/t14-,16+/m1/s1

InChIKey:

WJYVXCQUWDPFNN-ZBFHGGJFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)N(O)O)O
OpenEye OEToolkits 1.9.2	Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)O
ACDLabs 12.01	O=C(N2C(C(=O)NCc1ccc(N(O)O)cc1)CC(O)C2)Cc3onc(c3)C
CACTVS 3.385	Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)N(O)O)on1
CACTVS 3.385	Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)on1

Name:

(4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE

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).