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BioLiP

PDB CCD ID: ZQ1
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Cl N3 O5 S
InChI: InChI=1S/C19H20ClN3O5S/c20-15-3-1-13(2-4-15)14-7-9-23(10-8-14)29(27,28)16-5-6-17(21-11-16)19(26)22-12-18(24)25/h1-6,11,14H,7-10,12H2,(H,22,26)(H,24,25)
InChIKey: HIWYRXWPCQHOSO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CCN(CC2)S(=O)(=O)c3ccc(nc3)C(=O)NCC(=O)O)Cl
CACTVS 3.385OC(=O)CNC(=O)c1ccc(cn1)[S](=O)(=O)N2CCC(CC2)c3ccc(Cl)cc3
ACDLabs 12.01O=S(=O)(c1ccc(nc1)C(=O)NCC(=O)O)N1CCC(CC1)c1ccc(Cl)cc1
Name:N-{5-[4-(4-chlorophenyl)piperidine-1-sulfonyl]pyridine-2-carbonyl}glycine
ChEMBL: CHEMBL5278336
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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