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BioLiP

PDB CCD ID: LWW
Number of entries in BioLiP: 2
Chemical formula: C21 H17 N3 O3 S
InChI: InChI=1S/C21H17N3O3S/c25-21(20-12-16-14-22-11-10-19(16)24-20)23-13-15-6-8-18(9-7-15)28(26,27)17-4-2-1-3-5-17/h1-12,14,24H,13H2,(H,23,25)
InChIKey: LGQSNALVWIMFPP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4cnccc4[nH]3
CACTVS 3.385O=C(NCc1ccc(cc1)[S](=O)(=O)c2ccccc2)c3[nH]c4ccncc4c3
ACDLabs 12.01O=S(=O)(c1ccccc1)c2ccc(cc2)CNC(=O)c4cc3c(ccnc3)n4
Name:N-(4-(phenylsulfonyl)benzyl)-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
ChEMBL: CHEMBL2419503
ZINC: ZINC000095920881
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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