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BioLiP Library

PDB CCD ID: DBN
Number of entries in BioLiP: 0
Chemical formula: C23 H20 N6 S
InChI: InChI=1S/C23H20N6S/c1-3-15(21-24-9-10-25-21)4-2-14(1)19-7-8-20(30-19)23-28-17-6-5-16(13-18(17)29-23)22-26-11-12-27-22/h1-8,13H,9-12H2,(H,24,25)(H,26,27)(H,28,29)
InChIKey: KPAUDMFCLSTUBG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1c2ccc(s2)c3[nH]c4cc(ccc4n3)C5=NCCN5)C6=NCCN6
ACDLabs 10.04n3c2c(cc(C1=NCCN1)cc2)nc3c4sc(cc4)c6ccc(C5=NCCN5)cc6
CACTVS 3.341C1CN=C(N1)c2ccc(cc2)c3sc(cc3)c4[nH]c5cc(ccc5n4)C6=NCCN6
Name:6-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-2-{5-[4-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENYL]THIEN-2-YL}-1H-BENZIMIDAZOLE;
DB819
ZINC: ZINC000033913599
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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