BioLiP

PDB

BioLiP

PDB CCD ID:

HIL

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O4 S

InChI:

InChI=1S/C21H24N4O4S/c22-30(28,29)17-7-5-15(6-8-17)9-11-23-21(27)24-13-19-18-4-2-1-3-16(18)10-12-25(19)20(26)14-24/h1-8,19H,9-14H2,(H,23,27)(H2,22,28,29)/t19-/m0/s1

InChIKey:

QSHAUPNEMLVHPI-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[S](=O)(=O)c1ccc(CCNC(=O)N2C[CH]3N(CCc4ccccc34)C(=O)C2)cc1
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)NCCc4ccc(cc4)S(=O)(=O)N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CCN3[C@H]2CN(CC3=O)C(=O)NCCc4ccc(cc4)S(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)c1ccc(CCNC(=O)N2C[C@@H]3N(CCc4ccccc34)C(=O)C2)cc1

Name:

4-oxo-N-(4-sulfamoylphenethyl)-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline-2-carboxamide;
(11b-R)-4-oxidanylidene-N-[2-(4-sulfamoylphenyl)ethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide

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).