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BioLiP

PDB CCD ID: OTC
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N2 O9
InChI: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
InChIKey: IWVCMVBTMGNXQD-PXOLEDIWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC1(c2cccc(c2C(=O)C3=C(C4(C(C(C31)O)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
OpenEye OEToolkits 1.6.1C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@@H]31)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O
CACTVS 3.352CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C@@]3(C)O
ACDLabs 10.04O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1C(O)C2C(O)(c4cccc(O)c34)C)C(=O)N
CACTVS 3.352CN(C)[CH]1[CH]2[CH](O)[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)cccc4[C]3(C)O
Name:OXYTETRACYCLINE
ChEMBL: CHEMBL1517
DrugBank: DB00595
ZINC: ZINC000095626782
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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