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BioLiP

PDB CCD ID: 865
Number of entries in BioLiP: 2
Chemical formula: C37 H36 N6 O4
InChI: InChI=1S/C37H36N6O4/c1-25-14-15-40-36(42-21-18-39-24-42)33(25)30-11-5-10-28-29(12-6-22-47-31-13-4-8-26-7-2-3-9-27(26)31)35(37(45)46)43(34(28)30)23-32(44)41-19-16-38-17-20-41/h2-5,7-11,13-15,18,21,24,38H,6,12,16-17,19-20,22-23H2,1H3,(H,45,46)
InChIKey: ZZKICOFWGKKSRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccnc(n2ccnc2)c1c3cccc4c(CCCOc5cccc6ccccc56)c(n(CC(=O)N7CCNCC7)c34)C(O)=O
OpenEye OEToolkits 1.9.2Cc1ccnc(c1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CC(=O)N6CCNCC6)n7ccnc7
ACDLabs 12.01O=C(N1CCNCC1)Cn5c4c(c3c(ccnc3n2ccnc2)C)cccc4c(c5C(=O)O)CCCOc7c6ccccc6ccc7
Name:7-[2-(1H-imidazol-1-yl)-4-methylpyridin-3-yl]-3-[3-(naphthalen-1-yloxy)propyl]-1-[2-oxo-2-(piperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
ZINC: ZINC000142182124
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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