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BioLiP

PDB CCD ID: 7DU
Number of entries in BioLiP: 1
Chemical formula: C29 H42 N10 O6
InChI: InChI=1S/C29H42N10O6/c1-17(25(42)34-14-19-5-9-21(10-6-19)38-39-22-11-7-20(15-40)8-12-22)36-28(45)24(4-3-13-33-29(31)32)37-26(43)18(2)35-27(44)23(30)16-41/h5-12,17-18,23-24,40-41H,3-4,13-16,30H2,1-2H3,(H,34,42)(H,35,44)(H,36,45)(H,37,43)(H4,31,32,33)/b39-38+/t17-,18-,23-,24-/m0/s1
InChIKey: RPZSYSCUIBAZSW-SSRLOPQKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H](C(=O)N[C@@H](C)C(=O)NCc1ccc(cc1)/N=N/c2ccc(cc2)CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)N
CACTVS 3.385C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2
OpenEye OEToolkits 2.0.6CC(C(=O)NCc1ccc(cc1)N=Nc2ccc(cc2)CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)N
CACTVS 3.385C[CH](NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)C(=O)NCc1ccc(cc1)N=Nc2ccc(CO)cc2
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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