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BioLiP

PDB CCD ID: GRW
Number of entries in BioLiP: 16
Chemical formula: C31 H45 N7 O6 S
InChI: InChI=1S/C31H45N7O6S/c1-20(2)16-26(35-30(41)27(37-38-33)18-22-8-6-5-7-9-22)29(40)36-28(21(3)39)31(42)34-25(14-15-45(4,43)44)17-23-10-12-24(19-32)13-11-23/h5-13,20-21,25-28,39H,14-19,32H2,1-4H3,(H,34,42)(H,35,41)(H,36,40)/t21-,25-,26+,27-,28+/m1/s1
InChIKey: XLNBYEKPCUBUPH-GSQIWVKLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]([C@@H](C(=O)N[C@H](CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)N=[N+]=[N-])O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N=[N+]=[N-])C(=O)N[CH]([CH](C)O)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCS(=O)(=O)C)Cc1ccc(cc1)CN)NC(=O)C(Cc2ccccc2)N=[N+]=[N-]
Name:
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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