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BioLiP

PDB CCD ID: ROY
Number of entries in BioLiP: 1
Chemical formula: C17 H20 Cl2 N4 O
InChI: InChI=1S/C17H20Cl2N4O/c18-11-7-12(16(20)24)22-17-13(11)14(19)15(10-1-2-10)23(17)8-9-3-5-21-6-4-9/h7,9-10,21H,1-6,8H2,(H2,20,24)
InChIKey: LYLJXIKZRAZYFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c2c(c(n(c2nc1C(=O)N)CC3CCNCC3)C4CC4)Cl)Cl
ACDLabs 12.01C1C(C1)c2n(c3c(c2Cl)c(Cl)cc(n3)C(=O)N)CC4CCNCC4
CACTVS 3.385NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n(CC4CCNCC4)c2n1
Name:3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
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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