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BioLiP

PDB CCD ID: 1G4
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N2 O3
InChI: InChI=1S/C18H20N2O3/c21-15-5-1-12(2-6-15)9-14-11-19-17(18(23)20-14)10-13-3-7-16(22)8-4-13/h1-8,14,17,19,21-22H,9-11H2,(H,20,23)/t14-,17-/m0/s1
InChIKey: WZUSPDRVLVOBKD-YOEHRIQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CC2CNC(C(=O)N2)Cc3ccc(cc3)O)O
ACDLabs 12.01O=C2NC(Cc1ccc(O)cc1)CNC2Cc3ccc(O)cc3
CACTVS 3.370Oc1ccc(C[C@H]2CN[C@@H](Cc3ccc(O)cc3)C(=O)N2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C[C@H]2CN[C@H](C(=O)N2)Cc3ccc(cc3)O)O
CACTVS 3.370Oc1ccc(C[CH]2CN[CH](Cc3ccc(O)cc3)C(=O)N2)cc1
Name:(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazin-2-one
ZINC: ZINC000095920741
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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