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BioLiP

PDB CCD ID: G70
Number of entries in BioLiP: 3
Chemical formula: C37 H61 N5 O7 S
InChI: InChI=1S/C37H61N5O7S/c1-8-23(4)32(41-34(45)30-16-12-13-17-42(30)7)35(46)39-28(22(2)3)20-31(49-25(6)43)36-40-29(21-50-36)33(44)38-27(18-24(5)37(47)48)19-26-14-10-9-11-15-26/h21-24,26-28,30-32H,8-20H2,1-7H3,(H,38,44)(H,39,46)(H,41,45)(H,47,48)/t23-,24-,27+,28+,30+,31+,32-/m0/s1
InChIKey: DJCPPKXNIHCSPF-UZNIZVIGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)C(C(=O)NC(CC(c1nc(cs1)C(=O)NC(CC2CCCCC2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH]1CCCCN1C)C(=O)N[CH](C[CH](OC(C)=O)c2scc(n2)C(=O)N[CH](CC3CCCCC3)C[CH](C)C(O)=O)C(C)C
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@@H](CC3CCCCC3)C[C@H](C)C(O)=O)C(C)C
OpenEye OEToolkits 2.0.7CC[C@H](C)[C@@H](C(=O)N[C@H](C[C@H](c1nc(cs1)C(=O)N[C@@H](CC2CCCCC2)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C
Name:(2~{S},4~{S})-4-[[2-[(1~{R},3~{R})-1-acetyloxy-4-methyl-3-[[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]pentyl]-1,3-thiazol-4-yl]carbonylamino]-5-cyclohexyl-2-methyl-pentanoic acid
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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