SEQ2FUN

BioLiP

PDB CCD ID: A1BIA
Number of entries in BioLiP: 6
Chemical formula: C27 H38 N6 O2 S
InChI: InChI=1S/C27H38N6O2S/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35)/t23-,24-,26-/m1/s1
InChIKey: UQOFISLZDAPJQV-DGWZTRNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccnc(c1)CCN(CCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)CCc4ccccn4
CACTVS 3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
ACDLabs 14.52O=C1NC2C(CCCCC(=O)NCCCN(CCc3ccccn3)CCc3ccccn3)SCC2N1
OpenEye OEToolkits 3.1.0.0c1ccnc(c1)CCN(CCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)CCc4ccccn4
CACTVS 3.385O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4
Name:N-(3-{bis[2-(pyridin-2-yl)ethyl]amino}propyl)-5-[(3aR,4R,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).