SEQ2FUN

BioLiP

PDB CCD ID: T4F
Number of entries in BioLiP: 1
Chemical formula: C25 H46 N4 O5 S
InChI: InChI=1S/C25H46N4O5S/c1-24(2)18-12-13-25(24,3)21(16-18)27-22(30)20(15-17-9-5-4-6-10-17)29-35(33,34)28-19(23(31)32)11-7-8-14-26/h17-21,28-29H,4-16,26H2,1-3H3,(H,27,30)(H,31,32)/t18-,19+,20+,21+,25+/m1/s1
InChIKey: IQHARPQKKWCGEY-PHGOAHNDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)[CH]2CC[C]1(C)[CH](C2)NC(=O)[CH](CC3CCCCC3)N[S](=O)(=O)N[CH](CCCCN)C(O)=O
OpenEye OEToolkits 2.0.6C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2NC(=O)[C@H](CC3CCCCC3)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O
CACTVS 3.385CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C2)NC(=O)[C@H](CC3CCCCC3)N[S](=O)(=O)N[C@@H](CCCCN)C(O)=O
OpenEye OEToolkits 2.0.6CC1(C2CCC1(C(C2)NC(=O)C(CC3CCCCC3)NS(=O)(=O)NC(CCCCN)C(=O)O)C)C
Name:(2~{S})-6-azanyl-2-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-bicyclo[2.2.1]hepta nyl]amino]propan-2-yl]sulfamoylamino]hexanoic acid;
tafCPB
ChEMBL: CHEMBL3933831
ZINC: ZINC000200999823
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).