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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: MK6
Number of entries in BioLiP: 2
Chemical formula: C29 H31 N O6 S
InChI: InChI=1S/C29H31NO6S/c1-17-10-22(35-8-5-9-37(3,33)34)11-18(2)26(17)20-7-4-6-19(12-20)16-36-25-14-21-13-23-27(24(21)15-30-25)28(23)29(31)32/h4,6-7,10-12,14-15,23,27-28H,5,8-9,13,16H2,1-3H3,(H,31,32)/t23-,27-,28+/m1/s1
InChIKey: CODQKEMYZZKQAE-QPVYNBJUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C1C2C1Cc3c2cnc(c3)OCc4cc(ccc4)c5c(cc(OCCCS(=O)(C)=O)cc5C)C
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1c2cccc(c2)COc3cc4c(cn3)C5C(C4)C5C(=O)O)C)OCCCS(=O)(=O)C
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1c2cccc(c2)COc3cc4c(cn3)[C@H]5[C@@H](C4)[C@@H]5C(=O)O)C)OCCCS(=O)(=O)C
CACTVS 3.385Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3cc4C[C@H]5[C@@H]([C@H]5c4cn3)C(O)=O)c2
CACTVS 3.385Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3cc4C[CH]5[CH]([CH]5c4cn3)C(O)=O)c2
Name:(5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid
ChEMBL: CHEMBL4297471
DrugBank: DB14937

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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