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BioLiP

PDB CCD ID: P76
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N3 O4
InChI: InChI=1S/C24H27N3O4/c1-17(28)22(23(29)26-31)25-24(30)27-15-13-21(14-16-27)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,21-22,28,31H,13-16H2,1H3,(H,25,30)(H,26,29)/t17-,22+/m1/s1
InChIKey: SRSVRACVPWREJZ-VGSWGCGISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C(C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C#Cc3ccccc3)O
ACDLabs 12.01O=C(NC(C(=O)NO)C(O)C)N3CCC(c2ccc(C#Cc1ccccc1)cc2)CC3
CACTVS 3.370C[C@@H](O)[C@H](NC(=O)N1CC[C@H](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO
CACTVS 3.370C[CH](O)[CH](NC(=O)N1CC[CH](CC1)c2ccc(cc2)C#Cc3ccccc3)C(=O)NO
OpenEye OEToolkits 1.7.0C[C@H]([C@@H](C(=O)NO)NC(=O)N1CCC(CC1)c2ccc(cc2)C#Cc3ccccc3)O
Name:N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-[4-(phenylethynyl)phenyl]piperidine-1-carboxamide
ZINC: ZINC000064754853
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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