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BioLiP

PDB CCD ID: HTR
Number of entries in BioLiP: 0
Chemical formula: C11 H12 N2 O3
InChI: InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10-/m0/s1
InChIKey: ITFHGBKXKUVKBW-UWVGGRQHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH]([CH](O)c1c[nH]c2ccccc12)C(O)=O
ACDLabs 10.04O=C(O)C(N)C(O)c2c1ccccc1nc2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C(C(C(=O)O)N)O
CACTVS 3.341N[C@@H]([C@@H](O)c1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)[C@@H]([C@@H](C(=O)O)N)O
Name:BETA-HYDROXYTRYPTOPHANE
DrugBank: DB04159
ZINC: ZINC000008381928
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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