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BioLiP

PDB CCD ID: W2H
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3ccc4c(c3)ncnc4N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c3ccc4c(c3)ncnc4N
CACTVS 3.385Nc1ncnc2cc(ccc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@H]4CCCN4
CACTVS 3.385Nc1ncnc2cc(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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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