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BioLiP

PDB CCD ID: QI3
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Cl2 N2 O5 S
InChI: InChI=1S/C17H16Cl2N2O5S/c18-11-1-5-13(6-2-11)26-14-9-16(17(22)20-23)21(10-14)27(24,25)15-7-3-12(19)4-8-15/h1-8,14,16,23H,9-10H2,(H,20,22)/t14-,16+/m1/s1
InChIKey: WCAWLFZGKDGOEI-ZBFHGGJFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370ONC(=O)[CH]1C[CH](CN1[S](=O)(=O)c2ccc(Cl)cc2)Oc3ccc(Cl)cc3
OpenEye OEToolkits 1.7.0c1cc(ccc1OC2CC(N(C2)S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl
CACTVS 3.370ONC(=O)[C@@H]1C[C@H](CN1[S](=O)(=O)c2ccc(Cl)cc2)Oc3ccc(Cl)cc3
ACDLabs 12.01O=S(=O)(c1ccc(Cl)cc1)N3C(C(=O)NO)CC(Oc2ccc(Cl)cc2)C3
OpenEye OEToolkits 1.7.0c1cc(ccc1O[C@@H]2C[C@H](N(C2)S(=O)(=O)c3ccc(cc3)Cl)C(=O)NO)Cl
Name:(4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide
ChEMBL: CHEMBL1738870
ZINC: ZINC000066166409
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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