SEQ2FUN

BioLiP

PDB CCD ID: A1CYM
Number of entries in BioLiP: 1
Chemical formula: C17 H17 N5 O3 S2
InChI: InChI=1S/C17H17N5O3S2/c18-16-15-13(20-9-21-16)8-14(26-15)10-3-1-4-11(7-10)27(24,25)22-17(23)12-5-2-6-19-12/h1,3-4,7-9,12,19H,2,5-6H2,(H,22,23)(H2,18,20,21)/t12-/m0/s1
InChIKey: CYQWGKZIYYOYCD-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ncnc2cc(sc12)c3cccc(c3)[S](=O)(=O)NC(=O)[CH]4CCCN4
CACTVS 3.385Nc1ncnc2cc(sc12)c3cccc(c3)[S](=O)(=O)NC(=O)[C@@H]4CCCN4
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)S(=O)(=O)NC(=O)[C@@H]2CCCN2)c3cc4c(s3)c(ncn4)N
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)S(=O)(=O)NC(=O)C2CCCN2)c3cc4c(s3)c(ncn4)N
ACDLabs 14.52O=C(NS(=O)(=O)c1cccc(c1)c1cc2ncnc(N)c2s1)C1CCCN1
Name:N-[(3M)-3-(4-aminothieno[3,2-d]pyrimidin-6-yl)benzene-1-sulfonyl]-L-prolinamide
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).