BioLiP

PDB

BioLiP

PDB CCD ID:

IBC

Number of entries in BioLiP:

Chemical formula:

C11 H14 N2 O4

InChI:

InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1

InChIKey:

HJEPOXZLPHUVFE-ZETCQYMHSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H](CC1=CCCCc2onc(O)c12)C(O)=O
OpenEye OEToolkits 1.5.0	C1CC=C(c2c(onc2O)C1)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0	C1CC=C(c2c(onc2O)C1)C[C@@H](C(=O)O)N
CACTVS 3.341	N[CH](CC1=CCCCc2onc(O)c12)C(O)=O
ACDLabs 10.04	O=C(O)C(N)CC2=CCCCc1onc(O)c12

Name:

3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]ISOXAZOL-4-YL)-L-ALANINE;
2-AMINO-3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEPTA[D]-4-ISOXAZOLYL)PROPIONIC ACID

ChEMBL:

CHEMBL28472

DrugBank:

DB04152

ZINC:

ZINC000013494065

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).