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BioLiP

PDB CCD ID: 7LG
Number of entries in BioLiP: 3
Chemical formula: C43 H66 F N5 O7 S
InChI: InChI=1S/C43H66FN5O7S/c1-9-11-12-14-22-49(42(53)38(28(5)10-2)47-40(52)35-16-13-15-21-48(35)8)36(27(3)4)25-37(56-30(7)50)41-46-34(26-57-41)39(51)45-33(23-29(6)43(54)55)24-31-17-19-32(44)20-18-31/h17-20,26-29,33,35-38H,9-16,21-25H2,1-8H3,(H,45,51)(H,47,52)(H,54,55)/t28-,29-,33+,35+,36+,37+,38-/m0/s1
InChIKey: SCNOGNXGQISYOG-CKAAVYJWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCN([CH](C[CH](OC(C)=O)c1scc(n1)C(=O)N[CH](C[CH](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[CH](NC(=O)[CH]3CCCCN3C)[CH](C)CC
OpenEye OEToolkits 2.0.6CCCCCCN(C(CC(c1nc(cs1)C(=O)NC(Cc2ccc(cc2)F)CC(C)C(=O)O)OC(=O)C)C(C)C)C(=O)C(C(C)CC)NC(=O)C3CCCCN3C
OpenEye OEToolkits 2.0.6CCCCCCN([C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](Cc2ccc(cc2)F)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C
CACTVS 3.385CCCCCCN([C@H](C[C@@H](OC(C)=O)c1scc(n1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc2ccc(F)cc2)C(C)C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC
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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