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BioLiP

PDB CCD ID: 4FW
Number of entries in BioLiP: 2
Chemical formula: C11 H11 F N2 O2
InChI: InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1
InChIKey: DEBQMEYEKKWIKC-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(N)Cc2c1c(F)cccc1nc2
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)F)c(c[nH]2)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c2cccc(F)c12)C(O)=O
OpenEye OEToolkits 1.5.0c1cc2c(c(c1)F)c(c[nH]2)C[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](Cc1c[nH]c2cccc(F)c12)C(O)=O
Name:4-FLUOROTRYPTOPHANE
DrugBank: DB03386
ZINC: ZINC000000057328
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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