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BioLiP Library

PDB CCD ID: B8S
Number of entries in BioLiP: 1
Chemical formula: C34 H33 Cl2 F N6 O3
InChI: InChI=1S/C34H33Cl2FN6O3/c1-40-30-10-6-25(35)20-31(30)43(34(40)46)27-12-17-41(18-13-27)15-2-16-42-33(45)28(11-14-39-42)23-5-9-29(36)24(19-23)21-38-32(44)22-3-7-26(37)8-4-22/h3-11,14,19-20,27H,2,12-13,15-18,21H2,1H3,(H,38,44)
InChIKey: LWFRBSJHBRLMJP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C2CCN(CCCN3N=CC=C(C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)ccc16
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C(=O)C(=CC=N4)c5ccc(c(c5)CNC(=O)c6ccc(cc6)F)Cl)Cl
ACDLabs 12.01CN5C(=O)N(C1CCN(CC1)CCCN2C(C(=CC=N2)c4ccc(Cl)c(CNC(=O)c3ccc(cc3)F)c4)=O)c6cc(Cl)ccc56
Name:N-{[2-chloro-5-(2-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]methyl}-4-fluorobenzamide
ChEMBL: CHEMBL1171503
ZINC: ZINC000058655646
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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