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BioLiP

PDB CCD ID: 33S
Number of entries in BioLiP: 1
Chemical formula: C9 H10 I N O2
InChI: InChI=1S/C9H10INO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKey: BABTYIKKTLTNRX-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)I)CC(C(=O)O)N
CACTVS 3.385N[C@@H](Cc1cccc(I)c1)C(O)=O
ACDLabs 12.01Ic1cc(ccc1)CC(C(=O)O)N
OpenEye OEToolkits 1.9.2c1cc(cc(c1)I)C[C@@H](C(=O)O)N
CACTVS 3.385N[CH](Cc1cccc(I)c1)C(O)=O
Name:3-iodo-L-phenylalanine
ChEMBL: CHEMBL3808935
ZINC: ZINC000002385604
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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