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BioLiP

PDB CCD ID: RWD
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N4 O2
InChI: InChI=1S/C14H16N4O2/c1-14(12(19)7-13(20)15-14)8-10-9-18(17-16-10)11-5-3-2-4-6-11/h2-6,9,12,19H,7-8H2,1H3,(H,15,20)/t12-,14+/m0/s1
InChIKey: UILOQPSPJQYNHO-GXTWGEPZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@]1([C@H](CC(=O)N1)O)Cc2cn(nn2)c3ccccc3
ACDLabs 12.01n1(cc(nn1)CC2(C)NC(CC2O)=O)c3ccccc3
OpenEye OEToolkits 2.0.6CC1(C(CC(=O)N1)O)Cc2cn(nn2)c3ccccc3
CACTVS 3.385C[C]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[CH]1O
CACTVS 3.385C[C@]1(Cc2cn(nn2)c3ccccc3)NC(=O)C[C@@H]1O
Name:(4S,5R)-4-hydroxy-5-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]pyrrolidin-2-one
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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