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BioLiP

PDB CCD ID: FYI
Number of entries in BioLiP: 1
Chemical formula: C22 H34 N5 O9 P
InChI: InChI=1S/C22H34N5O9P/c1-4-12(2)19(22(32)26-16(20(24)30)11-17(23)28)27-21(31)14(10-18(29)25-3)9-13-5-7-15(8-6-13)36-37(33,34)35/h5-8,12,14,16,19H,4,9-11H2,1-3H3,(H2,23,28)(H2,24,30)(H,25,29)(H,26,32)(H,27,31)(H2,33,34,35)/t12-,14-,16-,19-/m0/s1
InChIKey: UEYBGJJDTRNDGF-HAHWVIBASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC
CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)NC)Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](CC(=O)NC)Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CC(N)=O)C(N)=O
OpenEye OEToolkits 1.7.0CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H](Cc1ccc(cc1)OP(=O)(O)O)CC(=O)NC
ACDLabs 12.01O=C(N)C(NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)C(C)CC)CC(=O)N
Name:N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide
ZINC: ZINC000098208910
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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