SEQ2FUN

BioLiP

PDB CCD ID: PKH
Number of entries in BioLiP: 1
Chemical formula: C21 H23 Cl N5 O S
InChI: InChI=1S/C21H22ClN5OS/c22-15-7-12(18-10-24-9-17(25-18)11-1-2-11)3-5-14(15)20(28)26-16-8-13-4-6-19(16)27(13)21(23)29/h3,5,7,9-11,13,16,19H,1-2,4,6,8H2,(H3,23,26,28,29)/p+1/t13-,16+,19+/m0/s1
InChIKey: KZSNYGBGGXEVJT-URKNILKWSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385NC(S)=[N+]1[CH]2CC[CH]1[CH](C2)NC(=O)c3ccc(cc3Cl)c4cncc(n4)C5CC5
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2cncc(n2)C3CC3)Cl)C(=O)NC4CC5CCC4[N+]5=C(N)S
CACTVS 3.385N\C(S)=[N+]1\[C@H]2CC[C@@H]1[C@@H](C2)NC(=O)c3ccc(cc3Cl)c4cncc(n4)C5CC5
ACDLabs 12.01N/C(S)=[N+]1/C2CC(NC(=O)c3ccc(cc3Cl)c3cncc(n3)C3CC3)C1CC2
OpenEye OEToolkits 2.0.7c1cc(c(cc1c2cncc(n2)C3CC3)Cl)C(=O)N[C@@H]4C[C@@H]\5CC[C@H]4/[N+]5=C(\N)/S
Name:~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide
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).