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BioLiP

PDB CCD ID: 55Q
Number of entries in BioLiP: 3
Chemical formula: C38 H57 N5 O7 S
InChI: InChI=1S/C38H57N5O7S/c1-9-24(4)33(41-35(46)30-17-13-14-18-42(30)7)37(47)43(8)31(23(2)3)21-32(50-26(6)44)36-40-29(22-51-36)34(45)39-28(19-25(5)38(48)49)20-27-15-11-10-12-16-27/h10-12,15-16,22-25,28,30-33H,9,13-14,17-21H2,1-8H3,(H,39,45)(H,41,46)(H,48,49)/t24-,25-,28-,30+,31-,32-,33-/m1/s1
InChIKey: POBZYODNVHQLFG-ZSNLZOIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(C)C(C(=O)N(C)C(CC(c1nc(cs1)C(=O)NC(Cc2ccccc2)CC(C)C(=O)O)OC(=O)C)C(C)C)NC(=O)C3CCCCN3C
CACTVS 3.385CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@H](C[C@@H](C)C(O)=O)Cc3ccccc3)C(C)C
OpenEye OEToolkits 1.9.2CC[C@@H](C)[C@H](C(=O)N(C)[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
CACTVS 3.385CC[CH](C)[CH](NC(=O)[CH]1CCCCN1C)C(=O)N(C)[CH](C[CH](OC(C)=O)c2scc(n2)C(=O)N[CH](C[CH](C)C(O)=O)Cc3ccccc3)C(C)C
ACDLabs 12.01N1(CCCCC1C(=O)NC(C(N(C(C(C)C)CC(OC(C)=O)c3nc(C(=O)NC(CC(C(=O)O)C)Cc2ccccc2)cs3)C)=O)C(CC)C)C
Name:(2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid;
Tubulysin M
ZINC: ZINC000584905150
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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