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BioLiP Library

PDB CCD ID: V0F
Number of entries in BioLiP: 2
Chemical formula: C18 H23 N O4
InChI: InChI=1S/C18H23NO4/c1-12-6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)19-12/h3,7,10-12,21-22H,2,4-6,8-9H2,1H3,(H,19,23)/b7-3+/t12-/m0/s1
InChIKey: MPCXTULDOJSSIB-QBODLPLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)N1
OpenEye OEToolkits 2.0.7CC1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)N1)O)O
CACTVS 3.385C[CH]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)N1
OpenEye OEToolkits 2.0.7C[C@H]1CCCC(=O)CCCC=Cc2cc(cc(c2C(=O)N1)O)O
Name:(4~{S})-4-methyl-16,18-bis(oxidanyl)-3-azabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraene-2,8-dione
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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