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BioLiP

PDB CCD ID: 1JS
Number of entries in BioLiP: 2
Chemical formula: C23 H25 N3 O5
InChI: InChI=1S/C23H25N3O5/c27-16-4-15-24-21(28)14-13-20(23(30)26-31)25-22(29)19-11-9-18(10-12-19)8-7-17-5-2-1-3-6-17/h1-3,5-6,9-12,20,27,31H,4,13-16H2,(H,24,28)(H,25,29)(H,26,30)/t20-/m0/s1
InChIKey: CNHUGIBXGNVURP-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OCCCNC(=O)CC[CH](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO
ACDLabs 12.01O=C(NC(C(=O)NO)CCC(=O)NCCCO)c2ccc(C#Cc1ccccc1)cc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#Cc2ccc(cc2)C(=O)N[C@@H](CCC(=O)NCCCO)C(=O)NO
OpenEye OEToolkits 1.7.6c1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC(CCC(=O)NCCCO)C(=O)NO
CACTVS 3.370OCCCNC(=O)CC[C@H](NC(=O)c1ccc(cc1)C#Cc2ccccc2)C(=O)NO
Name:N~1~-hydroxy-N~5~-(3-hydroxypropyl)-N~2~-[4-(phenylethynyl)benzoyl]-L-glutamamide
ZINC: ZINC000095920831
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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