BioLiP

PDB

BioLiP

PDB CCD ID:

UEB

Number of entries in BioLiP:

Chemical formula:

C20 H18 N4 O S

InChI:

InChI=1S/C20H18N4OS/c21-17(13-6-2-1-3-7-13)15-9-5-4-8-14(15)12-24-16-10-11-22-18(16)19(25)23-20(24)26/h1-11,17,22H,12,21H2,(H,23,25,26)/t17-/m1/s1

InChIKey:

JABFRGYJMKKWKF-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H](c2ccccc2CN3c4cc[nH]c4C(=O)NC3=S)N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(c2ccccc2CN3c4cc[nH]c4C(=O)NC3=S)N
CACTVS 3.385	N[C@H](c1ccccc1)c2ccccc2CN3C(=S)NC(=O)c4[nH]ccc34
CACTVS 3.385	N[CH](c1ccccc1)c2ccccc2CN3C(=S)NC(=O)c4[nH]ccc34

Name:

(S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
1-[[2-[(~{R})-azanyl(phenyl)methyl]phenyl]methyl]-2-sulfanylidene-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one

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).