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BioLiP

PDB CCD ID: RZE
Number of entries in BioLiP: 1
Chemical formula: C16 H14 Cl F N6 O3
InChI: InChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)/t11-/m0/s1
InChIKey: ZEGMEJVULDALSH-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nnn(n2)C[C@H](CC(=O)O)N)Oc3c(cc(cn3)Cl)F
OpenEye OEToolkits 2.0.7c1cc(ccc1c2nnn(n2)CC(CC(=O)O)N)Oc3c(cc(cn3)Cl)F
CACTVS 3.385N[C@H](Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2)CC(O)=O
CACTVS 3.385N[CH](Cn1nnc(n1)c2ccc(Oc3ncc(Cl)cc3F)cc2)CC(O)=O
Name:(3~{S})-3-azanyl-4-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]butanoic acid
ChEMBL: CHEMBL4852381
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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