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BioLiP

PDB CCD ID: GG4
Number of entries in BioLiP: 1
Chemical formula: C37 H57 N7 O8
InChI: InChI=1S/C37H57N7O8/c1-5-11-25(30(45)35(49)39-23-16-17-23)40-33(47)28-18-22-14-9-10-15-27(22)43(28)36(50)31(37(2,3)4)42-34(48)29(21-12-7-6-8-13-21)41-32(46)26-19-24(20-38-26)44(51)52/h19-23,25-31,45H,5-18H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t22-,25-,26+,27-,28-,29-,30+,31+/m0/s1
InChIKey: HXPWPXJRIXYIRJ-MGNUMPGCSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(O)C(=O)NC1CC1)CCC)CC3CCCCC23)C(C)(C)C)C4CCCCC4)C5N=CC([N+](=O)[O-])=C5
OpenEye OEToolkits 1.5.0CCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-]
CACTVS 3.341CCC[CH](NC(=O)[CH]1C[CH]2CCCC[CH]2N1C(=O)[CH](NC(=O)[CH](NC(=O)[CH]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5
CACTVS 3.341CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5
OpenEye OEToolkits 1.5.0CCCC(C(C(=O)NC1CC1)O)NC(=O)C2CC3CCCCC3N2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-]
Name:
ZINC: ZINC000058632264
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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