BioLiP

PDB

BioLiP

PDB CCD ID:

7C6

Number of entries in BioLiP:

Chemical formula:

C19 H19 N3 O5 S

InChI:

InChI=1S/C19H19N3O5S/c1-11-18-14(13-8-20-6-5-15(13)21(2)19(18)23)9-22(11)28(24,25)12-3-4-16-17(7-12)27-10-26-16/h3-8,11,14,18H,9-10H2,1-2H3/t11-,14+,18+/m0/s1

InChIKey:

MXNQASHPCAMJHG-UCMVZMLTSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC3C2C(N(C)c1ccncc1C2CN3S(c4ccc5c(c4)OCO5)(=O)=O)=O
OpenEye OEToolkits 2.0.6	CC1C2C(CN1S(=O)(=O)c3ccc4c(c3)OCO4)c5cnccc5N(C2=O)C
CACTVS 3.385	C[C@H]1[C@@H]2[C@H](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cnccc5N(C)C2=O
OpenEye OEToolkits 2.0.6	C[C@H]1[C@@H]2[C@H](CN1S(=O)(=O)c3ccc4c(c3)OCO4)c5cnccc5N(C2=O)C
CACTVS 3.385	C[CH]1[CH]2[CH](CN1[S](=O)(=O)c3ccc4OCOc4c3)c5cnccc5N(C)C2=O

Name:

(3S,3aS,9bS)-2-[(2H-1,3-benzodioxol-5-yl)sulfonyl]-3,5-dimethyl-1,2,3,3a,5,9b-hexahydro-4H-pyrrolo[3,4-c][1,6]naphthyridin-4-one

ChEMBL:

CHEMBL4070615

ZINC:

ZINC000584905410

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).