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BioLiP

PDB CCD ID: ATC
Number of entries in BioLiP: 1
Chemical formula: C25 H30 N4 O8
InChI: InChI=1S/C25H30N4O8/c1-28(2)9-14(30)27-13-6-5-10-7-11-8-12-18(29(3)4)21(33)17(24(26)36)23(35)25(12,37)22(34)16(11)20(32)15(10)19(13)31/h5-6,11-12,18,31,33-34,37H,7-9H2,1-4H3,(H2,26,36)(H,27,30)/t11-,12-,18-,25-/m0/s1
InChIKey: OAZYAPOSQALFER-CLPWGHEBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O
CACTVS 3.341CN(C)CC(=O)Nc1ccc2C[CH]3C[CH]4[CH](N(C)C)C(=C(C(N)=O)C(=O)[C]4(O)C(=C3C(=O)c2c1O)O)O
CACTVS 3.341CN(C)CC(=O)Nc1ccc2C[C@H]3C[C@H]4[C@H](N(C)C)C(=C(C(N)=O)C(=O)[C@@]4(O)C(=C3C(=O)c2c1O)O)O
OpenEye OEToolkits 1.5.0CN(C)CC(=O)Nc1ccc2c(c1O)C(=O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O
ACDLabs 10.04O=C(Nc3c(O)c2C(=O)C1=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(C)C)C4CC1Cc2cc3)CN(C)C
Name:9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-6-DEMETHYL-TETRACYCLINE
ZINC: ZINC000003932032
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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