SEQ2FUN

BioLiP

PDB CCD ID: A1ITQ
Number of entries in BioLiP: 4
Chemical formula: C22 H26 Cl2 N4 O4 S2
InChI: InChI=1S/C22H26Cl2N4O4S2/c23-15-4-1-3-14(11-15)12-20(30)28-16(21(31)26-8-2-10-33-13-19(25)29)7-9-27-22(32)17-5-6-18(24)34-17/h1,3-6,11,16H,2,7-10,12-13H2,(H2,25,29)(H,26,31)(H,27,32)(H,28,30)/t16-/m0/s1
InChIKey: AHAKNDPOUBPYNA-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)N[C@@H](CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)N
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)NC(CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)N
CACTVS 3.385NC(=O)CSCCCNC(=O)[CH](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2cccc(Cl)c2
CACTVS 3.385NC(=O)CSCCCNC(=O)[C@H](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2cccc(Cl)c2
Name:~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-3-[2-(3-chlorophenyl)ethanoylamino]-4-oxidanylidene-butyl]-5-chloranyl-thiophene-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).