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BioLiP

PDB CCD ID: L8W
Number of entries in BioLiP: 1
Chemical formula: C29 H17 Cl Fe N5 O S
InChI: InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18;1-2-4-5-3-1;/h8-11,19H,12H2,1-3H3,(H,26,31);1H;/t19-;;/m0../s1
InChIKey: NJZJPWNUSUAFBI-TXEPZDRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NC45C6=C7[Fe]6489123(C7=C85)C4=C9[C]1C2=C34)c1ccc(cc1)Cl)C
CACTVS 3.385[Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6
OpenEye OEToolkits 2.0.7Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NC45C6=C7[Fe]6489123(C7=C85)C4=C9[C]1C2=C34)c1ccc(cc1)Cl)C
CACTVS 3.385[Fe].Cc1sc2n3c(C)nnc3[C@H](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6
Name: (+)-JD1
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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