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BioLiP Library

PDB CCD ID: 7DC
Number of entries in BioLiP: 1
Chemical formula: C34 H49 N11 O7
InChI: InChI=1S/C34H49N11O7/c1-19(2)28(18-47)43-31(50)23-9-13-25(14-10-23)45-44-24-11-7-22(8-12-24)16-39-29(48)20(3)41-33(52)27(6-5-15-38-34(36)37)42-30(49)21(4)40-32(51)26(35)17-46/h7-14,18-21,26-28,46H,5-6,15-17,35H2,1-4H3,(H,39,48)(H,40,51)(H,41,52)(H,42,49)(H,43,50)(H4,36,37,38)/b45-44+/t20-,21-,26-,27-,28+/m0/s1
InChIKey: ZYZPAXPFTDDNJW-KERJXBJTSA-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)C(=O)N[C@H](C=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)N
CACTVS 3.385CC(C)[C@H](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)cc2)C=O
CACTVS 3.385CC(C)[CH](NC(=O)c1ccc(cc1)N=Nc2ccc(CNC(=O)[CH](C)NC(=O)[CH](CCCNC(N)=N)NC(=O)[CH](C)NC(=O)[CH](N)CO)cc2)C=O
OpenEye OEToolkits 2.0.6CC(C)C(C=O)NC(=O)c1ccc(cc1)N=Nc2ccc(cc2)CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CO)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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