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BioLiP

PDB CCD ID: NRZ
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N2 O4 S
InChI: InChI=1S/C20H24N2O4S/c1-14-11-15(2)13-16(12-14)21-20(23)19-5-4-10-22(19)27(24,25)18-8-6-17(26-3)7-9-18/h6-9,11-13,19H,4-5,10H2,1-3H3,(H,21,23)/t19-/m0/s1
InChIKey: NHPQGZOBHSVTAQ-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N2CCC[C@H]2C(=O)Nc3cc(C)cc(C)c3
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(=O)Nc3cc(C)cc(C)c3
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NC(=O)C2CCCN2S(=O)(=O)c3ccc(cc3)OC)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1)NC(=O)[C@@H]2CCCN2S(=O)(=O)c3ccc(cc3)OC)C
Name:(2~{S})-~{N}-(3,5-dimethylphenyl)-1-(4-methoxyphenyl)sulfonyl-pyrrolidine-2-carboxamide
ChEMBL: CHEMBL3597952
ZINC: ZINC000009068446
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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