BioLiP

PDB

BioLiP

PDB CCD ID:

WFC

Number of entries in BioLiP:

Chemical formula:

C13 H12 Cl N O3

InChI:

InChI=1S/C13H12ClNO3/c14-9-3-1-7(2-4-9)12-10-5-8(13(16)17)6-11(10)18-15-12/h1-4,8,10-11H,5-6H2,(H,16,17)/t8-,10-,11+/m1/s1

InChIKey:

QOXMGHPENGRQFZ-IEBDPFPHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2=NO[C@@H]3[C@H]2C[C@H](C3)C(=O)O)Cl
CACTVS 3.385	OC(=O)[C@H]1C[C@@H]2ON=C([C@@H]2C1)c3ccc(Cl)cc3
CACTVS 3.385	OC(=O)[CH]1C[CH]2ON=C([CH]2C1)c3ccc(Cl)cc3
ACDLabs 12.01	O=C(O)C1CC2C(C1)ON=C2c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2=NOC3C2CC(C3)C(=O)O)Cl

Name:

(3aS,5R,6aS)-3-(4-chlorophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-5-carboxylic acid

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).