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BioLiP

PDB CCD ID: FEB
Number of entries in BioLiP: 28
Chemical formula: C27 H51 N5 O7
InChI: InChI=1S/C27H51N5O7/c1-4-5-6-7-8-9-10-11-20(34)15-25(37)31-22(16-24(29)36)27(39)32-21(12-13-23(28)35)26(38)30-19(17-33)14-18(2)3/h18-22,33-34H,4-17H2,1-3H3,(H2,28,35)(H2,29,36)(H,30,38)(H,31,37)(H,32,39)/t19-,20+,21-,22-/m0/s1
InChIKey: QHOKNKNDLHIBEV-LRSLUSHPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C
ACDLabs 10.04O=C(NC(CC(C)C)CO)C(NC(=O)C(NC(=O)CC(O)CCCCCCCCC)CC(=O)N)CCC(=O)N
CACTVS 3.341CCCCCCCCC[CH](O)CC(=O)N[CH](CC(N)=O)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CO)CC(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCC(CC(=O)NC(CC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)CO)O
OpenEye OEToolkits 1.5.0CCCCCCCCC[C@H](CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)CO)O
Name:N~2~-[(3R)-3-hydroxydodecanoyl]-L-asparaginyl-N~1~-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-L-glutamamide;
Fellutamide B, bound form
ZINC: ZINC000058638640
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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