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BioLiP

PDB CCD ID: KEZ
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#Cc1cc(ccc1O)CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O
CACTVS 3.385Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(c3)C#C)NC2=O)cc1
OpenEye OEToolkits 2.0.7C#Cc1cc(ccc1O)C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O
CACTVS 3.385Oc1ccc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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