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BioLiP

PDB CCD ID: 8NN
Number of entries in BioLiP: 5
Chemical formula: C21 H16 Cl N3 O4
InChI: InChI=1S/C21H16ClN3O4/c22-19-14-7-2-1-6-13(14)18(26)17(25-19)20(27)24-16(21(28)29)9-11-10-23-15-8-4-3-5-12(11)15/h1-8,10,16,23,26H,9H2,(H,24,27)(H,28,29)/t16-/m0/s1
InChIKey: PVDFWPDMZYPBMH-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c(nc2Cl)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)O)O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c(nc2Cl)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O)O
CACTVS 3.385OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
CACTVS 3.385OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3nc(Cl)c4ccccc4c3O
Name:(1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan
ChEMBL: CHEMBL2419266
ZINC: ZINC000096910827
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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