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BioLiP

PDB CCD ID: ZTD
Number of entries in BioLiP: 4
Chemical formula: C20 H23 N3 O6
InChI: InChI=1S/C20H23N3O6/c1-12-7-16(29-22-12)9-18(25)23-11-15(24)8-17(23)19(26)21-10-13-3-5-14(6-4-13)20(27)28-2/h3-7,15,17,24H,8-11H2,1-2H3,(H,21,26)/t15-,17+/m1/s1
InChIKey: HMFSOBWOOWBCBL-WBVHZDCISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N2C(C(=O)NCc1ccc(C(=O)OC)cc1)CC(O)C2)Cc3onc(c3)C
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)C(=O)OC)O
CACTVS 3.385COC(=O)c1ccc(CNC(=O)[CH]2C[CH](O)CN2C(=O)Cc3onc(C)c3)cc1
CACTVS 3.385COC(=O)c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc3onc(C)c3)cc1
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)C(=O)OC)O
Name:METHYL 4-[({(4R)-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLYL}AMINO)METHYL]BENZOATE
ZINC: ZINC000095921110
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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