SEQ2FUN

BioLiP

PDB CCD ID: A1ISR
Number of entries in BioLiP: 2
Chemical formula: C22 H27 Cl N4 O4 S2
InChI: InChI=1S/C22H27ClN4O4S2/c23-18-8-7-17(33-18)22(31)26-11-9-16(21(30)25-10-4-12-32-14-19(24)28)27-20(29)13-15-5-2-1-3-6-15/h1-3,5-8,16H,4,9-14H2,(H2,24,28)(H,25,30)(H,26,31)(H,27,29)/t16-/m0/s1
InChIKey: LWUPTHGARXCPBD-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=O)CSCCCNC(=O)[C@H](CCNC(=O)c1sc(Cl)cc1)NC(=O)Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)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)Cc2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)N[C@@H](CCNC(=O)c2ccc(s2)Cl)C(=O)NCCCSCC(=O)N
Name:~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-4-oxidanylidene-3-(2-phenylethanoylamino)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).