SEQ2FUN

BioLiP

PDB CCD ID: A1IBZ
Number of entries in BioLiP: 1
Chemical formula: C22 H32 Cl2 N4 O5 S
InChI: InChI=1S/C22H32Cl2N4O5S/c1-12(34-15-7-8-16(23)17(24)11-15)10-19(31)26-9-5-4-6-18(27-14(3)30)22(33)28-20(13(2)29)21(25)32/h7-8,11-13,18,20,29H,4-6,9-10H2,1-3H3,(H2,25,32)(H,26,31)(H,27,30)(H,28,33)/t12-,13-,18+,20+/m1/s1
InChIKey: PZIOZQBDPHFMJJ-SCZMSBHTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CC(=O)NCCCCC(C(=O)NC(C(C)O)C(=O)N)NC(=O)C)Sc1ccc(c(c1)Cl)Cl
OpenEye OEToolkits 2.0.7C[C@H](CC(=O)NCCCC[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)C)Sc1ccc(c(c1)Cl)Cl
CACTVS 3.385C[C@@H](O)[C@H](NC(=O)[C@H](CCCCNC(=O)C[C@@H](C)Sc1ccc(Cl)c(Cl)c1)NC(C)=O)C(N)=O
CACTVS 3.385C[CH](O)[CH](NC(=O)[CH](CCCCNC(=O)C[CH](C)Sc1ccc(Cl)c(Cl)c1)NC(C)=O)C(N)=O
Name:(2~{S})-2-acetamido-~{N}-[(2~{S},3~{R})-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]-6-[[(3~{R})-3-(3,4-dichlorophenyl)sulfanylbutanoyl]amino]hexanamide
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).