BioLiP

PDB

BioLiP

PDB CCD ID:

5XO

Number of entries in BioLiP:

Chemical formula:

C15 H16 N6 O4

InChI:

InChI=1S/C15H16N6O4/c1-8-3-2-4-9(5-8)7-21-18-13(17-20-21)12-10(14(22)19-25-12)6-11(16)15(23)24/h2-5,11H,6-7,16H2,1H3,(H,19,22)(H,23,24)/t11-/m0/s1

InChIKey:

VGTSUUCRWSMODJ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1cccc(c1)Cn2nc(nn2)C3=C(C(=O)NO3)C[C@@H](C(=O)O)N
CACTVS 3.385	Cc1cccc(Cn2nnc(n2)C3=C(C[C@H](N)C(O)=O)C(=O)NO3)c1
OpenEye OEToolkits 2.0.4	Cc1cccc(c1)Cn2nc(nn2)C3=C(C(=O)NO3)CC(C(=O)O)N
ACDLabs 12.01	C=1(C(NOC=1c2nnn(n2)Cc3cc(ccc3)C)=O)CC(N)C(=O)O
CACTVS 3.385	Cc1cccc(Cn2nnc(n2)C3=C(C[CH](N)C(O)=O)C(=O)NO3)c1

Name:

(S)-2-Amino-3-(5-(2-(3-methylbenzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic acid

ZINC:

ZINC000584905319

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).