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BioLiP

PDB CCD ID: BIP
Number of entries in BioLiP: 4
Chemical formula: C10 H11 I O2
InChI: InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1
InChIKey: CRYXPGIJLMKFPX-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)[C@H](CI)Cc1ccccc1
ACDLabs 10.04O=C(O)C(CI)Cc1ccccc1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CI)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](CI)C(=O)O
CACTVS 3.341OC(=O)[CH](CI)Cc1ccccc1
Name:2-BENZYL-3-IODOPROPANOIC ACID
DrugBank: DB03441
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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