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BioLiP

PDB CCD ID: 1G7
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N2 O5
InChI: InChI=1S/C18H18N2O5/c21-12-4-1-10(2-5-12)7-13-17(24)20-14(18(25)19-13)8-11-3-6-15(22)16(23)9-11/h1-6,9,13-14,21-23H,7-8H2,(H,19,25)(H,20,24)/t13-,14-/m0/s1
InChIKey: OCFXXSJPAMPFJD-KBPBESRZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cc(O)c(O)cc3
OpenEye OEToolkits 1.7.6c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(c(c3)O)O)O
CACTVS 3.370Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(O)c3)NC2=O)cc1
CACTVS 3.370Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(O)c3)NC2=O)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(c(c3)O)O)O
Name:(3S,6S)-3-(3,4-dihydroxybenzyl)-6-(4-hydroxybenzyl)piperazine-2,5-dione
ZINC: ZINC000095920740
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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