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BioLiP

PDB CCD ID: IVF
Number of entries in BioLiP: 4
Chemical formula: C16 H22 I N3 O3
InChI: InChI=1S/C16H22IN3O3/c1-10(2)14(20-13(21)9-17)16(23)19-12(15(18)22)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1
InChIKey: IBXSBHDYMGMZJA-JSGCOSHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)CI
ACDLabs 12.01ICC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)C(C)C
CACTVS 3.370CC(C)[C@H](NC(=O)CI)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)CI
CACTVS 3.370CC(C)[CH](NC(=O)CI)C(=O)N[CH](Cc1ccccc1)C(N)=O
Name:N-(iodoacetyl)-L-valyl-L-phenylalaninamide;
iodoacetyl-valyl-phenylalanyl-amide
ZINC: ZINC000098209031
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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