SEQ2FUN

BioLiP

PDB CCD ID: A1BLH
Number of entries in BioLiP: 8
Chemical formula: C27 H38 N6 O2 S
InChI: InChI=1S/C27H38N6O2S/c34-25(13-3-2-12-24-26-23(20-36-24)31-27(35)32-26)30-16-6-1-9-17-33(18-21-10-4-7-14-28-21)19-22-11-5-8-15-29-22/h4-5,7-8,10-11,14-15,23-24,26H,1-3,6,9,12-13,16-20H2,(H,30,34)(H2,31,32,35)/t23-,24-,26-/m0/s1
InChIKey: WXSQDQBSLPVFPS-GNKBHMEESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCCN(Cc3ccccn3)Cc4ccccn4
OpenEye OEToolkits 3.1.0.0c1ccnc(c1)CN(CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)Cc4ccccn4
ACDLabs 14.52O=C1NC2C(CCCCC(=O)NCCCCCN(Cc3ccccn3)Cc3ccccn3)SCC2N1
OpenEye OEToolkits 3.1.0.0c1ccnc(c1)CN(CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4ccccn4
CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCN(Cc3ccccn3)Cc4ccccn4
Name:N-(5-{bis[(pyridin-2-yl)methyl]amino}pentyl)-5-[(3aS,4S,6aR)-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).