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BioLiP

PDB CCD ID: YWO
Number of entries in BioLiP: 1
Chemical formula: C16 H17 N3 O4
InChI: InChI=1S/C16H17N3O4/c1-10-2-7-14(19(21)22)15(8-10)23-12-5-3-11(4-6-12)9-13(17)16(18)20/h2-8,13H,9,17H2,1H3,(H2,18,20)/t13-/m1/s1
InChIKey: YQBKHPZUMXXXFB-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N)C(N)Cc2ccc(Oc1cc(ccc1[N+]([O-])=O)C)cc2
CACTVS 3.385Cc1ccc(c(Oc2ccc(C[CH](N)C(N)=O)cc2)c1)[N+]([O-])=O
CACTVS 3.385Cc1ccc(c(Oc2ccc(C[C@@H](N)C(N)=O)cc2)c1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)Oc2ccc(cc2)CC(C(=O)N)N)[N+](=O)[O-]
OpenEye OEToolkits 1.7.6Cc1ccc(c(c1)Oc2ccc(cc2)C[C@H](C(=O)N)N)[N+](=O)[O-]
Name:O-(5-methyl-2-nitrophenyl)-D-tyrosinamide
ZINC: ZINC000213030897
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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