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BioLiP

PDB CCD ID: 5XP
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N7 O4
InChI: InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1
InChIKey: RVAKWTBISFVYTO-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[C@H](N)C(O)=O)c1
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)CC(C(=O)O)N)CN
OpenEye OEToolkits 2.0.4c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H](C(=O)O)N)CN
CACTVS 3.385NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[CH](N)C(O)=O)c1
Name:(2~{S})-3-[5-[2-[[3-(aminomethyl)phenyl]methyl]-1,2,3,4-tetrazol-5-yl]-3-oxidanyl-1,2-oxazol-4-yl]-2-azanyl-propanoic acid
ChEMBL: CHEMBL3786901
ZINC: ZINC000584905307
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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