BioLiP

PDB

BioLiP

PDB CCD ID:

W9Q

Number of entries in BioLiP:

Chemical formula:

C16 H16 Cl N O3

InChI:

InChI=1S/C16H16ClNO3/c1-7-10-6-11(12(7)16(19)20)13-14(18-21-15(10)13)8-2-4-9(17)5-3-8/h2-5,7,10-13,15H,6H2,1H3,(H,19,20)/t7-,10+,11-,12+,13+,15+/m0/s1

InChIKey:

DIXBEPXHIWBAHY-APLPMICTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1[CH]2C[CH]([CH]1C(O)=O)[CH]3[CH]2ON=C3c4ccc(Cl)cc4
ACDLabs 12.01	O=C(O)C1C2CC(C1C)C1ON=C(C21)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7	C[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@H]3[C@@H]2ON=C3c4ccc(cc4)Cl
OpenEye OEToolkits 2.0.7	CC1C2CC(C1C(=O)O)C3C2ON=C3c4ccc(cc4)Cl
CACTVS 3.385	C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)=O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4

Name:

(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-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).