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BioLiP

PDB CCD ID: B8Y
Number of entries in BioLiP: 1
Chemical formula: C34 H33 Cl2 F N6 O3
InChI: InChI=1S/C34H33Cl2FN6O3/c1-40-29-10-6-25(35)20-30(29)43(34(40)46)27-11-16-41(17-12-27)14-2-15-42-18-13-38-31(33(42)45)23-5-9-28(36)24(19-23)21-39-32(44)22-3-7-26(37)8-4-22/h3-10,13,18-20,27H,2,11-12,14-17,21H2,1H3,(H,39,44)
InChIKey: MNEPYBOQUOAGHK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1C(CCN(C1)CCCN2C(C(=NC=C2)c4ccc(Cl)c(CNC(=O)c3ccc(cc3)F)c4)=O)N6C(=O)N(C)c5c6cc(cc5)Cl
OpenEye OEToolkits 2.0.6CN1c2ccc(cc2N(C1=O)C3CCN(CC3)CCCN4C=CN=C(C4=O)c5ccc(c(c5)CNC(=O)c6ccc(cc6)F)Cl)Cl
CACTVS 3.385CN1C(=O)N(C2CCN(CCCN3C=CN=C(C3=O)c4ccc(Cl)c(CNC(=O)c5ccc(F)cc5)c4)CC2)c6cc(Cl)ccc16
Name:N-{[2-chloro-5-(4-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-3,4-dihydropyrazin-2-yl)phenyl]methyl}-4-fluorobenzamide
ChEMBL: CHEMBL1171505
ZINC: ZINC000058660620
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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