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BioLiP

PDB CCD ID: CTE
Number of entries in BioLiP: 3
Chemical formula: C11 H11 Cl N2 O2
InChI: InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1
InChIKey: DMQFGLHRDFQKNR-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(c[nH]c2c(c1)Cl)C[C@@H](C(=O)O)N
CACTVS 3.352N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
OpenEye OEToolkits 1.7.0c1cc2c(c[nH]c2c(c1)Cl)CC(C(=O)O)N
CACTVS 3.352N[CH](Cc1c[nH]c2c(Cl)cccc12)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc2c1cccc(Cl)c1nc2
Name:7-CHLOROTRYPTOPHAN
ZINC: ZINC000013386795
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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