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BioLiP

PDB CCD ID: V7A
Number of entries in BioLiP: 0
Chemical formula: C24 H29 N3 O8
InChI: InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1
InChIKey: PQJQFLNBMSCUSH-SBAJWEJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC
CACTVS 3.385CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C]4(O)[CH](C[CH]3Cc12)[CH](N(C)C)C(=C(C(N)=O)C4=O)O
ACDLabs 12.01c1(ccc(O)c2c1CC3C(C2=O)=C(O)C4(C(C3)C(C(=C(C4=O)C(N)=O)O)N(C)C)O)CN(C)OC
OpenEye OEToolkits 2.0.7CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)CN(C)OC
CACTVS 3.385CON(C)Cc1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H](N(C)C)C(=C(C(N)=O)C4=O)O
Name:Sarecycline
ChEMBL: CHEMBL2364632
DrugBank: DB12035
ZINC: ZINC000072319783
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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