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BioLiP

PDB CCD ID: F0Y
Number of entries in BioLiP: 2
Chemical formula: C24 H28 N6 O2
InChI: InChI=1S/C24H28N6O2/c1-16-6-7-21-22(26-16)29-23(28-21)27-20(8-11-25)19-5-3-4-18(15-19)14-17-9-12-30(13-10-17)24(31)32-2/h3-7,15,17,20H,8-10,12-14H2,1-2H3,(H2,26,27,28,29)/t20-/m1/s1
InChIKey: NAKOGAFXAQIHDB-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)N1CCC(CC1)Cc2cccc(c2)[C@@H](CC#N)Nc3[nH]c4nc(C)ccc4n3
ACDLabs 12.01C(=O)(N1CCC(CC1)Cc4cc(C(Nc2nc3c(n2)ccc(n3)C)CC#N)ccc4)OC
OpenEye OEToolkits 2.0.6Cc1ccc2c(n1)[nH]c(n2)N[C@H](CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC
OpenEye OEToolkits 2.0.6Cc1ccc2c(n1)[nH]c(n2)NC(CC#N)c3cccc(c3)CC4CCN(CC4)C(=O)OC
CACTVS 3.385COC(=O)N1CCC(CC1)Cc2cccc(c2)[CH](CC#N)Nc3[nH]c4nc(C)ccc4n3
Name:methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
ChEMBL: CHEMBL4062786
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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