BioLiP

PDB

BioLiP

PDB CCD ID:

2AX

Number of entries in BioLiP:

Chemical formula:

C15 H15 N O4 S

InChI:

InChI=1S/C15H15NO4S/c1-7-6-21-14-10(4-9(7)15(19)20)12(17)8-2-3-16-5-11(8)13(14)18/h2-3,5,7,9-10,14H,4,6H2,1H3,(H,19,20)/t7-,9+,10+,14+/m0/s1

InChIKey:

BHJMBPMSJMEWOB-MWMDWWONSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CS[CH]2[CH](C[CH]1C(O)=O)C(=O)c3ccncc3C2=O
OpenEye OEToolkits 1.7.6	CC1CSC2C(CC1C(=O)O)C(=O)c3ccncc3C2=O
ACDLabs 12.01	O=C(O)C1CC2C(=O)c3c(C(=O)C2SCC1C)cncc3
OpenEye OEToolkits 1.7.6	C[C@H]1CS[C@@H]2[C@H](C[C@H]1C(=O)O)C(=O)c3ccncc3C2=O
CACTVS 3.385	C[C@H]1CS[C@@H]2[C@H](C[C@H]1C(O)=O)C(=O)c3ccncc3C2=O

Name:

(3R,4R,5aR,11aR)-3-methyl-6,11-dioxo-2,3,4,5,5a,6,11,11a-octahydrothiepino[3,2-g]isoquinoline-4-carboxylic acid

ZINC:

ZINC000221803743

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).