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BioLiP

PDB CCD ID: 6MX
Number of entries in BioLiP: 1
Chemical formula: C28 H39 N3 O4 S
InChI: InChI=1S/C28H39N3O4S/c32-24(33)12-17-8-9-31(16-17)23-7-6-22(27(29-23)36-21-4-2-1-3-5-21)26(34)30-25-19-10-18-11-20(25)15-28(35,13-18)14-19/h6-7,17-21,25,35H,1-5,8-16H2,(H,30,34)(H,32,33)/t17-,18-,19-,20+,25-,28-/m1/s1
InChIKey: IYMNIQIFFGLPGI-MYDIHDSKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(nc(c1C(=O)NC2[C@@H]3CC4C[C@H]2CC(C3)(C4)O)SC5CCCCC5)N6CC[C@@H](C6)CC(=O)O
CACTVS 3.385OC(=O)C[C@H]1CCN(C1)c2ccc(C(=O)N[C@H]3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c(SC6CCCCC6)n2
OpenEye OEToolkits 2.0.5c1cc(nc(c1C(=O)NC2C3CC4CC2CC(C4)(C3)O)SC5CCCCC5)N6CCC(C6)CC(=O)O
CACTVS 3.385OC(=O)C[CH]1CCN(C1)c2ccc(C(=O)N[CH]3[CH]4CC5C[CH]3CC(O)(C5)C4)c(SC6CCCCC6)n2
Name:2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid
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)(download the PDF file).
  • 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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