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BioLiP

PDB CCD ID: 6PJ
Number of entries in BioLiP: 3
Chemical formula: C50 H65 N3 O16 S4
InChI: InChI=1S/C50H65N3O16S4/c1-7-24-67-26-28-69-29-27-68-25-14-22-51-46(54)17-12-13-23-53-41-21-19-37-39(31-35(71(58,59)60)33-43(37)73(64,65)66)48(41)50(5,6)45(53)16-11-9-10-15-44-49(3,4)47-38-30-34(70(55,56)57)32-42(72(61,62)63)36(38)18-20-40(47)52(44)8-2/h9,11,15-16,18-21,30-33H,7-8,10,12-14,17,22-29H2,1-6H3,(H,51,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/b11-9-,44-15+,45-16-
InChIKey: ZUDVNXAIDCSDCG-HWRGAIJTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCOCCOCCOCCCNC(=O)CCCCN\1c2ccc3c(cc(cc3[S](O)(=O)=O)[S](O)(=O)=O)c2C(C)(C)C\1=C/C=C\C\C=C4\N(CC)c5ccc6c(cc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c5C4(C)C
OpenEye OEToolkits 2.0.5CCCOCCOCCOCCCNC(=O)CCCCN1c2ccc3c(c2C(C1=CC=CCC=C4C(c5c(ccc6c5cc(cc6S(=O)(=O)O)S(=O)(=O)O)N4CC)(C)C)(C)C)cc(cc3S(=O)(=O)O)S(=O)(=O)O
OpenEye OEToolkits 2.0.5CCCOCCOCCOCCCNC(=O)CCCCN\1c2ccc3c(c2C(/C1=C/C=C\C/C=C/4\C(c5c(ccc6c5cc(cc6S(=O)(=O)O)S(=O)(=O)O)N4CC)(C)C)(C)C)cc(cc3S(=O)(=O)O)S(=O)(=O)O
CACTVS 3.385CCCOCCOCCOCCCNC(=O)CCCCN1c2ccc3c(cc(cc3[S](O)(=O)=O)[S](O)(=O)=O)c2C(C)(C)C1=CC=CCC=C4N(CC)c5ccc6c(cc(cc6[S](O)(=O)=O)[S](O)(=O)=O)c5C4(C)C
Name:CY5.5-PEG2
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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