BioLiP

PDB

BioLiP

PDB CCD ID:

IVF

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)CI
ACDLabs 12.01	ICC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)C(C)C
CACTVS 3.370	CC(C)[C@H](NC(=O)CI)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
OpenEye OEToolkits 1.7.6	CC(C)C(C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)CI
CACTVS 3.370	CC(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, Lydia 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).