SEQ2FUN

BioLiP

PDB CCD ID: A1D7N
Number of entries in BioLiP: 14
Chemical formula: C22 H37 N5 O5 S
InChI: InChI=1S/C22H37N5O5S/c1-21(2,3)17(26-33(6,31)32)20(30)27-11-14-15(22(14,4)5)16(27)19(29)25-13(10-23)9-12-7-8-24-18(12)28/h10,12-17,23,26H,7-9,11H2,1-6H3,(H,24,28)(H,25,29)/b23-10+/t12-,13-,14-,15-,16-,17+/m0/s1
InChIKey: WKNNEQQNQXXQHC-CFDPTBGNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NS(=O)(=O)C
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NS(=O)(=O)C)C(=O)NC(CC3CCNC3=O)C=N)C
CACTVS 3.385CC(C)(C)[CH](N[S](C)(=O)=O)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=N)C2(C)C
CACTVS 3.385CC(C)(C)[C@H](N[S](C)(=O)=O)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N)C2(C)C
Name:(1~{R},2~{S},5~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-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).