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BioLiP

PDB CCD ID: 1QR
Number of entries in BioLiP: 2
Chemical formula: C20 H22 N4 O3 S
InChI: InChI=1S/C20H22N4O3S/c25-20(19-12-16-14-21-9-8-18(16)23-19)22-13-15-4-6-17(7-5-15)28(26,27)24-10-2-1-3-11-24/h4-9,12,14,23H,1-3,10-11,13H2,(H,22,25)
InChIKey: AOQJDTPGTHTUAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CNC(=O)c2cc3cnccc3[nH]2)S(=O)(=O)N4CCCCC4
CACTVS 3.370O=C(NCc1ccc(cc1)[S](=O)(=O)N2CCCCC2)c3[nH]c4ccncc4c3
ACDLabs 12.01O=S(=O)(c1ccc(cc1)CNC(=O)c3cc2cnccc2n3)N4CCCCC4
Name:N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
ChEMBL: CHEMBL2420670
ZINC: ZINC000095920764
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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