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BioLiP

PDB CCD ID: L4G
Number of entries in BioLiP: 1
Chemical formula: C30 H31 N O5 S
InChI: InChI=1S/C30H31NO5S/c1-37(33,34)27-13-5-22(6-14-27)28-15-7-23-21-24(32)8-16-29(23)30(28)36-26-11-9-25(10-12-26)35-20-19-31-17-3-2-4-18-31/h5-16,21,32H,2-4,17-20H2,1H3
InChIKey: NJVFOFMHUJJIMB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(cc1)c5ccc2c(ccc(O)c2)c5Oc4ccc(OCCN3CCCCC3)cc4)C
OpenEye OEToolkits 1.5.0CS(=O)(=O)c1ccc(cc1)c2ccc3cc(ccc3c2Oc4ccc(cc4)OCCN5CCCCC5)O
CACTVS 3.341C[S](=O)(=O)c1ccc(cc1)c2ccc3cc(O)ccc3c2Oc4ccc(OCCN5CCCCC5)cc4
Name:6-(4-METHYLSULFONYL-PHENYL)-5-[4-(2-PIPERIDIN-1-YLETHOXY)PHENOXY]NAPHTHALEN-2-OL
ChEMBL: CHEMBL243789
ZINC: ZINC000003937997
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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