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BioLiP

PDB CCD ID: L52
Number of entries in BioLiP: 4
Chemical formula: C20 H17 N3 O3
InChI: InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1
InChIKey: RMTUQHBOIGEBSC-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
ACDLabs 12.01O=C(NC(C(=O)NO)CN)c2ccc(C#CC#Cc1ccccc1)cc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)N[C@@H](CN)C(=O)NO
CACTVS 3.370NC[CH](NC(=O)c1ccc(cc1)C#CC#Cc2ccccc2)C(=O)NO
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#CC#Cc2ccc(cc2)C(=O)NC(CN)C(=O)NO
Name:N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide
ZINC: ZINC000003818660
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).
  • 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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