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BioLiP

PDB CCD ID: TDC
Number of entries in BioLiP: 17
Chemical formula: C22 H22 N2 O7
InChI: InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
InChIKey: CXCVEERYMJZMMM-DOCRCCHOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN(C)[CH]1[CH]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 1.5.0Cc1c2cccc(c2c(c3c1CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C)O)O
CACTVS 3.341CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O
OpenEye OEToolkits 1.5.0Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O
ACDLabs 10.04O=C(N)C3=C(O)C(N(C)C)C4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C
Name:5A,6-ANHYDROTETRACYCLINE
ChEMBL: CHEMBL1214599
ZINC: ZINC000013736613
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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