BioLiP

PDB

BioLiP

PDB CCD ID:

W2H

Number of entries in BioLiP:

Chemical formula:

C19 H19 N5 O3 S

InChI:

InChI=1S/C19H19N5O3S/c20-18-15-7-6-13(10-17(15)22-11-23-18)12-3-1-4-14(9-12)28(26,27)24-19(25)16-5-2-8-21-16/h1,3-4,6-7,9-11,16,21H,2,5,8H2,(H,24,25)(H2,20,22,23)/t16-/m1/s1

InChIKey:

JRXNDYWEXINZFU-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3ccc4c(c3)ncnc4N
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c3ccc4c(c3)ncnc4N
CACTVS 3.385	Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@H]4CCCN4
CACTVS 3.385	Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4

Name:

(2~{S})-~{N}-[3-(4-azanylquinazolin-7-yl)phenyl]sulfonylpyrrolidine-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).