SEQ2FUN

BioLiP

PDB CCD ID: V8M
Number of entries in BioLiP: 4
Chemical formula: C18 H24 N4 O5 S
InChI: InChI=1S/C18H24N4O5S/c23-14-6-5-12(22(26)27)9-11(14)7-8-19-16(24)4-2-1-3-15-17-13(10-28-15)20-18(25)21-17/h5-6,9,13,15,17,23H,1-4,7-8,10H2,(H,19,24)(H2,20,21,25)/t13-,15+,17+/m1/s1
InChIKey: GGNOUTGIVZKNRF-KMFMINBZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(cc1CCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]23)[N](=O)=O
CACTVS 3.385Oc1ccc(cc1CCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)[N](=O)=O
ACDLabs 12.01C(CCC(NCCc1cc(ccc1O)N(=O)=O)=O)CC3C2C(NC(N2)=O)CS3
OpenEye OEToolkits 2.0.7c1cc(c(cc1N(=O)=O)CCNC(=O)CCCC[C@H]2[C@@H]3C(CS2)NC(=O)N3)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1N(=O)=O)CCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)O
Name:N-[2-(2-hydroxy-5-nitrophenyl)ethyl]-5-[(3aS,4S,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]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).