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BioLiP Library

PDB CCD ID: 7TA
Number of entries in BioLiP: 2
Chemical formula: C23 H26 N4 O2
InChI: InChI=1S/C23H26N4O2/c1-16(2)22(28)26-11-8-18(9-12-26)17-3-5-21(6-4-17)25-23(29)27-14-19-7-10-24-13-20(19)15-27/h3-7,10,13-16,18H,8-9,11-12H2,1-2H3,(H,25,29)
InChIKey: UXDAQOSAZJARDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C(=O)N1CCC(CC1)c2ccc(NC(=O)n3cc4ccncc4c3)cc2
OpenEye OEToolkits 2.0.6CC(C)C(=O)N1CCC(CC1)c2ccc(cc2)NC(=O)n3cc4ccncc4c3
ACDLabs 12.01N(C(n2cc1c(ccnc1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)C)cc4
Name:N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-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)(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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