SEQ2FUN

BioLiP

PDB CCD ID: 3P3
Number of entries in BioLiP: 7
Chemical formula: C21 H18 N2 O4
InChI: InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
InChIKey: VUYMSCCEGRLBAF-BEFAXECRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O
CACTVS 3.370C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
ACDLabs 12.01O=C(NC(C(=O)NO)C(O)C)c2ccc(C#CC#Cc1ccccc1)cc2
OpenEye OEToolkits 1.7.0CC(C(C(=O)NO)NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)O
CACTVS 3.370C[CH](O)[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
Name:N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
ChEMBL: CHEMBL1230182
ZINC: ZINC000003818661
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).