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BioLiP

PDB CCD ID: ZUN
Number of entries in BioLiP: 4
Chemical formula: C18 H22 N4 O6
InChI: InChI=1S/C18H22N4O6/c1-11-6-15(28-20-11)8-17(24)21-10-14(23)7-16(21)18(25)19-9-12-2-4-13(5-3-12)22(26)27/h2-6,14,16,23,26-27H,7-10H2,1H3,(H,19,25)/t14-,16+/m1/s1
InChIKey: WJYVXCQUWDPFNN-ZBFHGGJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)N(O)O)O
OpenEye OEToolkits 1.9.2Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)O
ACDLabs 12.01O=C(N2C(C(=O)NCc1ccc(N(O)O)cc1)CC(O)C2)Cc3onc(c3)C
CACTVS 3.385Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)N(O)O)on1
CACTVS 3.385Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)N(O)O)on1
Name:(4R)-N-[4-(DIHYDROXYAMINO)BENZYL]-4-HYDROXY-1-[(3-METHYLISOXAZOL-5-YL)ACETYL]-L-PROLINAMIDE
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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