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BioLiP Library

PDB CCD ID: 78G
Number of entries in BioLiP: 1
Chemical formula: C22 H33 N10 O7
InChI: InChI=1S/C22H32N10O7/c1-38-10-31-7-11(17(24)29-22(31)37)6-30(4-2-12(23)21(35)36)5-3-13-15(33)16(34)20(39-13)32-9-28-14-18(25)26-8-27-19(14)32/h7-9,12-13,15-16,20,33-34H,2-6,10,23H2,1H3,(H,35,36)(H2,24,29,37)(H2,25,26,27)/p+1/t12-,13+,15+,16+,20+/m0/s1
InChIKey: GZMYJIXALPWXCM-WUMBASEESA-O
SMILES:
SoftwareSMILES
CACTVS 3.385COCN1C=C(C[NH+](CC[CH](N)C(O)=O)CC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
CACTVS 3.385COCN1C=C(C[NH+](CC[C@H](N)C(O)=O)CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
OpenEye OEToolkits 2.0.5COCN1C=C(C(=NC1=O)N)C[NH+](CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N
OpenEye OEToolkits 2.0.5COCN1C=C(C(=NC1=O)N)C[NH+](CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)CC[C@@H](C(=O)O)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)(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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