BioLiP

PDB

BioLiP

PDB CCD ID:

KEZ

Number of entries in BioLiP:

Chemical formula:

C20 H18 N2 O4

InChI:

InChI=1S/C20H18N2O4/c1-2-14-9-13(5-8-18(14)24)11-17-20(26)21-16(19(25)22-17)10-12-3-6-15(23)7-4-12/h1,3-9,16-17,23-24H,10-11H2,(H,21,26)(H,22,25)/t16-,17-/m0/s1

InChIKey:

LIUSUWHATTTWPP-IRXDYDNUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
CACTVS 3.385	Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(c3)C#C)NC2=O)cc1
OpenEye OEToolkits 2.0.7	C#Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
CACTVS 3.385	Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(c3)C#C)NC2=O)cc1

Name:

3-acetylene dicyclotyrosine

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).