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BioLiP

PDB CCD ID: YTT
Number of entries in BioLiP: 7
Chemical formula: C18 H18 N2 O4
InChI: InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
InChIKey: NGPCLOGFGKJCBP-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1C[C@H]2C(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)O
CACTVS 3.341Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1
ACDLabs 10.04O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3ccc(O)cc3
Name:(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione;
cyclo(tyrosyl-tyrosyl);
Cyclo(tyr-tyr)
ChEMBL: CHEMBL189558
DrugBank: DB08761
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)(download the PDF file).
  • 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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