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BioLiP

PDB CCD ID: 9LY
Number of entries in BioLiP: 2
Chemical formula: C29 H32 F2 N6 O
InChI: InChI=1S/C29H32F2N6O/c30-22-16-24-25(17-23(22)31)37(28(35-24)20-12-13-26(32-18-20)36-15-7-14-33-36)27(19-8-3-1-4-9-19)29(38)34-21-10-5-2-6-11-21/h7,12-19,21,27H,1-6,8-11H2,(H,34,38)/t27-/m0/s1
InChIKey: BAGJAPIDXZLKQM-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3C(C5CCCCC5)C(=O)NC6CCCCC6)F)F
CACTVS 3.385Fc1cc2nc(n([C@@H](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6
OpenEye OEToolkits 2.0.6c1cnn(c1)c2ccc(cn2)c3nc4cc(c(cc4n3[C@@H](C5CCCCC5)C(=O)NC6CCCCC6)F)F
CACTVS 3.385Fc1cc2nc(n([CH](C3CCCCC3)C(=O)NC4CCCCC4)c2cc1F)c5ccc(nc5)n6cccn6
ACDLabs 12.01c6c3c(n(c(c1ccc(nc1)n2nccc2)n3)C(C4CCCCC4)C(=O)NC5CCCCC5)cc(c6F)F
Name:(2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[6-(1H-pyrazol-1-yl)pyridin-3-yl]-1H-benzimidazol-1-yl}acetamide
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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