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BioLiP

PDB CCD ID: N19
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N3 O3 S
InChI: InChI=1S/C18H21N3O3S/c19-25(23,24)17-8-6-15(7-9-17)18(22)21-11-10-20-16(13-21)12-14-4-2-1-3-5-14/h1-9,16,20H,10-13H2,(H2,19,23,24)/t16-/m1/s1
InChIKey: PUFUKRGYJIGJDK-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H]2CN(CCN2)C(=O)c3ccc(cc3)S(=O)(=O)N
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC2CN(CCN2)C(=O)c3ccc(cc3)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN[CH](C2)Cc3ccccc3
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN[C@@H](C2)Cc3ccccc3
Name:4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide
ChEMBL: CHEMBL4160707
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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