BioLiP

PDB

BioLiP

PDB CCD ID:

5XP

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	NCc1cccc(Cn2nnc(n2)c3onc(O)c3C[C@H](N)C(O)=O)c1
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)CC(C(=O)O)N)CN
OpenEye OEToolkits 2.0.4	c1cc(cc(c1)Cn2nc(nn2)c3c(c(no3)O)C[C@@H](C(=O)O)N)CN
CACTVS 3.385	NCc1cccc(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, Lydia 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).