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BioLiP Library

PDB CCD ID: 6EK
Number of entries in BioLiP: 1
Chemical formula: C24 H35 Cl N10 O10
InChI: InChI=1S/C24H35ClN10O10/c25-22-29-7-13(34-22)17(38)16(21(42)43)35-19(40)11(4-9-6-30-23(26)31-9)32-18(39)12(5-10(36)8-45-24(27)44)33-20(41)15-14(37)2-1-3-28-15/h6-7,10-12,14-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)/t10-,11-,12-,14-,15-,16-,17+/m0/s1
InChIKey: UFNFLYFKIYFJJJ-PLHJXKGHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1c([nH]c(n1)N)CC(C(=O)NC(C(c2cnc([nH]2)Cl)O)C(=O)O)NC(=O)C(CC(COC(=O)N)O)NC(=O)C3C(CCCN3)O
OpenEye OEToolkits 2.0.4c1c([nH]c(n1)N)C[C@@H](C(=O)N[C@@H]([C@@H](c2cnc([nH]2)Cl)O)C(=O)O)NC(=O)[C@H](C[C@@H](COC(=O)N)O)NC(=O)[C@@H]3[C@H](CCCN3)O
CACTVS 3.385NC(=O)OC[CH](O)C[CH](NC(=O)[CH]1NCCC[CH]1O)C(=O)N[CH](Cc2[nH]c(N)nc2)C(=O)N[CH]([CH](O)c3[nH]c(Cl)nc3)C(O)=O
CACTVS 3.385NC(=O)OC[C@@H](O)C[C@H](NC(=O)[C@H]1NCCC[C@@H]1O)C(=O)N[C@@H](Cc2[nH]c(N)nc2)C(=O)N[C@@H]([C@H](O)c3[nH]c(Cl)nc3)C(O)=O
ACDLabs 12.01C(=O)(C(Cc1nc(N)nc1)NC(C(NC(C2NCCCC2O)=O)CC(COC(N)=O)O)=O)NC(C(O)=O)C(O)c3cnc(n3)Cl
Name:
ZINC: ZINC000584904856
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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