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BioLiP Library

PDB CCD ID: 7BQ
Number of entries in BioLiP: 2
Chemical formula: C32 H46 N6 O15
InChI: InChI=1S/C32H46N6O15/c1-15(41)34-24-19(42)11-32(31(50)51,53-29(24)25(45)20(43)13-39)38-12-17(36-37-38)10-18(35-23(44)9-16-5-3-2-4-6-16)30(49)33-8-7-21-26(46)28(48)27(47)22(14-40)52-21/h2-6,12,18-22,24-29,39-40,42-43,45-48H,7-11,13-14H2,1H3,(H,33,49)(H,34,41)(H,35,44)(H,50,51)/t18-,19+,20-,21+,22-,24-,25-,26+,27+,28-,29-,32-/m1/s1
InChIKey: VJJPXKHAIAQVCK-WOQXIOLNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)n2cc(nn2)CC(C(=O)NCCC3C(C(C(C(O3)CO)O)O)O)NC(=O)Cc4ccccc4)O
OpenEye OEToolkits 2.0.6CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)n2cc(nn2)C[C@H](C(=O)NCC[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)Cc4ccccc4)O
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(C[C@@H](NC(=O)Cc3ccccc3)C(=O)NCC[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn2)C(O)=O
CACTVS 3.385CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(n2cc(C[CH](NC(=O)Cc3ccccc3)C(=O)NCC[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)nn2)C(O)=O
Name:(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic 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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