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BioLiP

PDB CCD ID: MWO
Number of entries in BioLiP: 4
Chemical formula: C15 H26 N4 O3
InChI: InChI=1S/C15H26N4O3/c20-15(21)11-19-7-5-18(6-8-19)10-13-9-14(17-22-13)12-1-3-16-4-2-12/h12-13,16H,1-11H2,(H,20,21)/t13-/m0/s1
InChIKey: MFCBVLDAOOBZRT-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CNCCC1C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O
ACDLabs 12.01O=C(O)CN1CCN(CC1)CC1CC(=NO1)C1CCNCC1
CACTVS 3.385OC(=O)CN1CCN(CC1)C[C@@H]2CC(=NO2)C3CCNCC3
OpenEye OEToolkits 2.0.7C1CNCCC1C2=NOC(C2)CN3CCN(CC3)CC(=O)O
CACTVS 3.385OC(=O)CN1CCN(CC1)C[CH]2CC(=NO2)C3CCNCC3
Name:(4-{[(5S)-3-(piperidin-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
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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