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BioLiP Library

PDB CCD ID: B2H
Number of entries in BioLiP: 0
Chemical formula: C17 H20 N4 O4
InChI: InChI=1S/C17H20N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-5,7,9,15,19,22,25H,6,8,18H2,1H3,(H,23,24)/t9-,15+/m1/s1
InChIKey: ODPWJQMFRLIQAJ-PSLIRLAXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]([C@@H](c1nc(c(n1CC(=O)O)O)Cc2c[nH]c3c2cccc3)N)O
OpenEye OEToolkits 2.0.6CC(C(c1nc(c(n1CC(=O)O)O)Cc2c[nH]c3c2cccc3)N)O
CACTVS 3.385C[CH](O)[CH](N)c1nc(Cc2c[nH]c3ccccc23)c(O)n1CC(O)=O
CACTVS 3.385C[C@@H](O)[C@H](N)c1nc(Cc2c[nH]c3ccccc23)c(O)n1CC(O)=O
Name:Chromophore (Thr, Trp, Gly)
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)(download the PDF file).
  • 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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