SEQ2FUN

BioLiP

PDB CCD ID: A1D7M
Number of entries in BioLiP: 13
Chemical formula: C20 H37 N5 O5 S
InChI: InChI=1S/C20H37N5O5S/c1-12(2)9-15(24-19(28)16(20(3,4)5)25-31(6,29)30)18(27)23-14(11-21)10-13-7-8-22-17(13)26/h11-16,21,25H,7-10H2,1-6H3,(H,22,26)(H,23,27)(H,24,28)/b21-11+/t13-,14-,15-,16+/m0/s1
InChIKey: ZAOOYQOECLDTAP-ATAPGNLGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)C(C(C)(C)C)NS(=O)(=O)C
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](N[S](C)(=O)=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N
OpenEye OEToolkits 2.0.7[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NS(=O)(=O)C
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](N[S](C)(=O)=O)C(C)(C)C)C(=O)N[CH](C[CH]1CCNC1=O)C=N
Name:(2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(2~{S})-3,3-dimethyl-2-(methylsulfonylamino)butanoyl]amino]-4-methyl-pentanamide
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).