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BioLiP

PDB CCD ID: LM5
Number of entries in BioLiP: 4
Chemical formula: C13 H18 N2 O3
InChI: InChI=1S/C13H18N2O3/c1-8-11(16)12(17)10(15-8)13(18)14-7-9-5-3-2-4-6-9/h2-6,8,10-12,15-17H,7H2,1H3,(H,14,18)/t8-,10+,11+,12-/m0/s1
InChIKey: RJAKCSBNEIOVPB-GMNPVEAJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH]1N[CH]([CH](O)[CH]1O)C(=O)NCc2ccccc2
OpenEye OEToolkits 1.7.6C[C@H]1[C@H]([C@H]([C@@H](N1)C(=O)NCc2ccccc2)O)O
OpenEye OEToolkits 1.7.6CC1C(C(C(N1)C(=O)NCc2ccccc2)O)O
CACTVS 3.370C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)C(=O)NCc2ccccc2
ACDLabs 12.01O=C(NCc1ccccc1)C2NC(C)C(O)C2O
Name:(3S,4R,5S)-N-benzyl-3,4-dihydroxy-5-methyl-D-prolinamide
ZINC: ZINC000095920550
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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