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BioLiP

PDB CCD ID: 0N0
Number of entries in BioLiP: 2
Chemical formula: C32 H39 N3 O5 S
InChI: InChI=1S/C32H39N3O5S/c1-23-13-15-26(16-14-23)41(37,38)35-25-19-24(20-33-21-25)31(36)34-22-32(17-7-8-18-39-2)27-9-3-5-11-29(27)40-30-12-6-4-10-28(30)32/h3-6,9-16,24-25,33,35H,7-8,17-22H2,1-2H3,(H,34,36)/t24-,25+/m0/s1
InChIKey: LBPUIWQYAGTBDC-LOSJGSFVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3(c4c(Oc2c3cccc2)cccc4)CCCCOC)CNC5
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC3(c4ccccc4Oc5c3cccc5)CCCCOC
CACTVS 3.370COCCCC[C@]1(CNC(=O)[C@@H]2CNC[C@@H](C2)N[S](=O)(=O)c3ccc(C)cc3)c4ccccc4Oc5ccccc15
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC3(c4ccccc4Oc5c3cccc5)CCCCOC
CACTVS 3.370COCCCC[C]1(CNC(=O)[CH]2CNC[CH](C2)N[S](=O)(=O)c3ccc(C)cc3)c4ccccc4Oc5ccccc15
Name:(3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
ChEMBL: CHEMBL2322207
ZINC: ZINC000095584308
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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