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BioLiP Library

PDB CCD ID: D2C
Number of entries in BioLiP: 0
Chemical formula: C21 H25 Cl N2 O7
InChI: InChI=1S/C21H25ClN2O7/c1-24(2)15-6-5-7-11(17(27)10(6)19(29)14(20(15)30)21(23)31)18(28)13-9(25)4-3-8(22)12(13)16(7)26/h3-4,6-7,10-11,14-18,25-28H,5H2,1-2H3,(H2,23,31)/t6-,7+,10-,11+,14+,15+,16+,17+,18-/m1/s1
InChIKey: DMSXRSJJYGANOR-VAVXRSHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc(c4C(C3C([C@@H]2C(=O)C(C1=O)C(=O)N)O)O)O)Cl)O
OpenEye OEToolkits 1.5.0CN(C)C1C2CC3C(c4c(ccc(c4C(C3C(C2C(=O)C(C1=O)C(=O)N)O)O)O)Cl)O
CACTVS 3.341CN(C)[CH]1[CH]2C[CH]3[CH](O)c4c(Cl)ccc(O)c4[CH](O)[CH]3[CH](O)[CH]2C(=O)[CH](C(N)=O)C1=O
ACDLabs 10.04O=C1C4C(C(N(C)C)C(=O)C1C(=O)N)CC3C(C(O)c2c(c(Cl)ccc2O)C3O)C4O
CACTVS 3.341CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4[C@H](O)[C@@H]3[C@@H](O)[C@@H]2C(=O)[C@H](C(N)=O)C1=O
Name:(2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETHYLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE
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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