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BioLiP

PDB CCD ID: 3TQ
Number of entries in BioLiP: 2
Chemical formula: C24 H29 N3 O3 S
InChI: InChI=1S/C24H29N3O3S/c1-17(2)16-27-11-8-21(9-12-27)31(29)20-5-3-18(4-6-20)14-26-24(28)22-13-19-7-10-25-15-23(19)30-22/h3-7,10,13,15,17,21H,8-9,11-12,14,16H2,1-2H3,(H,26,28)/t31-/m1/s1
InChIKey: CIUHVWRNTOWXDH-WJOKGBTCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)CN1CCC(CC1)S(=O)c2ccc(cc2)CNC(=O)c3cc4ccncc4o3
CACTVS 3.385CC(C)CN1CCC(CC1)[S](=O)c2ccc(CNC(=O)c3oc4cnccc4c3)cc2
CACTVS 3.385CC(C)CN1CCC(CC1)[S@](=O)c2ccc(CNC(=O)c3oc4cnccc4c3)cc2
ACDLabs 12.01O=S(c1ccc(cc1)CNC(=O)c3oc2cnccc2c3)C4CCN(CC(C)C)CC4
Name:N-(4-{(S)-[1-(2-methylpropyl)piperidin-4-yl]sulfinyl}benzyl)furo[2,3-c]pyridine-2-carboxamide
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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