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BioLiP

PDB CCD ID: 4ZK
Number of entries in BioLiP: 1
Chemical formula: C14 H12 Cl2 N2 O3
InChI: InChI=1S/C14H12Cl2N2O3/c15-11-2-7(3-12(17)14(20)21)1-10(13(11)16)8-4-9(19)6-18-5-8/h1-2,4-6,12,19H,3,17H2,(H,20,21)/t12-/m0/s1
InChIKey: JDADEROVQGCQQJ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(cc(c(c1c2cc(cnc2)O)Cl)Cl)C[C@@H](C(=O)O)N
CACTVS 3.385N[CH](Cc1cc(Cl)c(Cl)c(c1)c2cncc(O)c2)C(O)=O
CACTVS 3.385N[C@@H](Cc1cc(Cl)c(Cl)c(c1)c2cncc(O)c2)C(O)=O
ACDLabs 12.01NC(C(O)=O)Cc1cc(Cl)c(Cl)c(c1)c2cncc(c2)O
OpenEye OEToolkits 1.9.2c1c(cc(c(c1c2cc(cnc2)O)Cl)Cl)CC(C(=O)O)N
Name:3,4-dichloro-5-(5-hydroxypyridin-3-yl)-L-phenylalanine
ChEMBL: CHEMBL3758336
ZINC: ZINC000263620590
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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