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BioLiP

PDB CCD ID: 1R7
Number of entries in BioLiP: 2
Chemical formula: C25 H30 N4 O4 S
InChI: InChI=1S/C25H30N4O4S/c30-25(29-17-20-5-10-26-16-21(20)18-29)27-15-19-1-3-23(4-2-19)34(31,32)24-6-11-28(12-7-24)22-8-13-33-14-9-22/h1-5,10,16-18,22,24H,6-9,11-15H2,(H,27,30)
InChIKey: MQRGBJFQXJYKOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)n2cc3ccncc3c2)S(=O)(=O)C4CCN(CC4)C5CCOCC5
ACDLabs 12.01O=C(n2cc1ccncc1c2)NCc3ccc(cc3)S(=O)(=O)C5CCN(C4CCOCC4)CC5
CACTVS 3.370O=C(NCc1ccc(cc1)[S](=O)(=O)C2CCN(CC2)C3CCOCC3)n4cc5ccncc5c4
Name:N-(4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]sulfonyl}benzyl)-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
ZINC: ZINC000095920766
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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