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BioLiP

PDB CCD ID: 5C5
Number of entries in BioLiP: 2
Chemical formula: C25 H25 N O3 S
InChI: InChI=1S/C25H25NO3S/c1-29-20-14-12-19(13-15-20)25(30-16-23(26)24(27)28)21-8-4-2-6-17(21)10-11-18-7-3-5-9-22(18)25/h2-9,12-15,23H,10-11,16,26H2,1H3,(H,27,28)/t23-/m0/s1
InChIKey: FFZDQAVDHIXOIW-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SCC(C(=O)O)N
CACTVS 3.385COc1ccc(cc1)[C]2(SC[CH](N)C(O)=O)c3ccccc3CCc4ccccc24
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2(c3ccccc3CCc4c2cccc4)SC[C@@H](C(=O)O)N
CACTVS 3.385COc1ccc(cc1)[C@]2(SC[C@H](N)C(O)=O)c3ccccc3CCc4ccccc24
Name:(2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid
ChEMBL: CHEMBL3633366
ZINC: ZINC000205127264
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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