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BioLiP

PDB CCD ID: G40
Number of entries in BioLiP: 2
Chemical formula: C38 H53 N5 O6 S
InChI: InChI=1S/C38H53N5O6S/c1-36(2,3)30(32(44)39-7)40-34(46)38(48,23-26-13-10-9-11-14-26)20-12-21-43(42-33(45)31(37(4,5)6)41-35(47)49-8)24-27-15-17-28(18-16-27)29-19-22-50-25-29/h9-11,13-19,22,25,30-31,48H,12,20-21,23-24H2,1-8H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/t30-,31-,38-/m1/s1
InChIKey: XNAIGGHDLWCRFU-SQQFMCCZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)(C)C(C(=O)NC)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccsc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O
OpenEye OEToolkits 1.6.1CC(C)(C)[C@@H](C(=O)NC)NC(=O)[C@@](CCC[N@](Cc1ccc(cc1)c2ccsc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccccc3)O
CACTVS 3.352CNC(=O)[CH](NC(=O)[C](O)(CCCN(Cc1ccc(cc1)c2cscc2)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
CACTVS 3.352CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(cc1)c2cscc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc3ccccc3)C(C)(C)C
Name:
ChEMBL: CHEMBL3221576
ZINC: ZINC000098208920
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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