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BioLiP

PDB CCD ID: JQ2
Number of entries in BioLiP: 5
Chemical formula: C34 H38 N4 O6
InChI: InChI=1S/C34H38N4O6/c1-6-20-19(5)33(43)37-26(20)14-25-17(3)22(8-10-31(39)40)27(35-25)15-28-23(9-11-32(41)42)24-12-13-38-30(16-29(24)36-28)18(4)21(7-2)34(38)44/h14-16,35H,6-13H2,1-5H3,(H,37,43)(H,39,40)(H,41,42)/b26-14-,28-15-
InChIKey: ZPENGPJFMYEJSJ-DPTABBBISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1=C(C2=CC3=N/C(=C\c4c(c(c([nH]4)/C=C\5/C(=C(C(=O)N5)C)CC)C)CCC(=O)O)/C(=C3CCN2C1=O)CCC(=O)O)C
CACTVS 3.385CCC1=C(C)C2=CC3=NC(=C\c4[nH]c(\C=C5/NC(=O)C(=C5CC)C)c(C)c4CCC(O)=O)/C(=C3CCN2C1=O)CCC(O)=O
CACTVS 3.385CCC1=C(C)C2=CC3=NC(=Cc4[nH]c(C=C5NC(=O)C(=C5CC)C)c(C)c4CCC(O)=O)C(=C3CCN2C1=O)CCC(O)=O
OpenEye OEToolkits 2.0.7CCC1=C(C2=CC3=NC(=Cc4c(c(c([nH]4)C=C5C(=C(C(=O)N5)C)CC)C)CCC(=O)O)C(=C3CCN2C1=O)CCC(=O)O)C
Name:3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
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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