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BioLiP

PDB CCD ID: 4Q5
Number of entries in BioLiP: 5
Chemical formula: C39 H67 N5 O7
InChI: InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
InChIKey: DASWEROEPLKSEI-UIJRFTGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](c2ccccc2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC
CACTVS 3.385CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
CACTVS 3.385CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](C)[CH](O)c2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH](NC)C(C)C)C(C)C
ACDLabs 12.01N(C(C(C)C)C(=O)NC(C(N(C(C(CC(=O)N1C(CCC1)C(C(C)C(=O)NC(C)C(O)c2ccccc2)OC)OC)C(C)CC)C)=O)C(C)C)C
OpenEye OEToolkits 1.9.2CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(c2ccccc2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)NC
Name:
ChEMBL: CHEMBL2103835
ZINC: ZINC000085537145
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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