BioLiP

PDB

BioLiP

PDB CCD ID:

8SN

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O3

InChI:

InChI=1S/C13H18N2O3/c1-7-6-10(13(17)18)15-9(7)3-2-8-4-5-14-11(8)12(15)16/h2-3,7-11,14H,4-6H2,1H3,(H,17,18)/t7-,8+,9+,10+,11+/m1/s1

InChIKey:

PMVIXGKHVFHPBB-NMUGVGKYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1CC(N2C1C=CC3CCNC3C2=O)C(=O)O
CACTVS 3.385	C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O)C(O)=O
OpenEye OEToolkits 2.0.6	C[C@@H]1C[C@H](N2[C@H]1C=C[C@H]3CCN[C@@H]3C2=O)C(=O)O
CACTVS 3.385	C[CH]1C[CH](N2[CH]1C=C[CH]3CCN[CH]3C2=O)C(O)=O

Name:

(3~{S},7~{R},10~{R},11~{R},13~{S})-11-methyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-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).