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BioLiP

PDB CCD ID: ZX9
Number of entries in BioLiP: 2
Chemical formula: C20 H30 N2 O4
InChI: InChI=1S/C20H30N2O4/c1-12-17(23)19(25)18(24)15(22-12)11-21-20(26)16(14-9-5-6-10-14)13-7-3-2-4-8-13/h2-4,7-8,12,14-19,22-25H,5-6,9-11H2,1H3,(H,21,26)/t12-,15+,16+,17+,18+,19+/m0/s1
InChIKey: USPGDBVOHJFDBD-YFRSTRBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(C(C(C(N1)CNC(=O)C(c2ccccc2)C3CCCC3)O)O)O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)[C@H](c2ccccc2)C3CCCC3)O)O)O
CACTVS 3.341C[C@@H]1N[C@H](CNC(=O)[C@@H](C2CCCC2)c3ccccc3)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04O=C(NCC1NC(C(O)C(O)C1O)C)C(c2ccccc2)C3CCCC3
CACTVS 3.341C[CH]1N[CH](CNC(=O)[CH](C2CCCC2)c3ccccc3)[CH](O)[CH](O)[CH]1O
Name:(2S)-2-cyclopentyl-2-phenyl-N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}ethanamide
ZINC: ZINC000036417106
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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