SEQ2FUN

BioLiP

PDB CCD ID: ZOF
Number of entries in BioLiP: 12
Chemical formula: C16 H28 N4 O3 S
InChI: InChI=1S/C16H28N4O3S/c17-16-19-11-10-24-12(15(11)20-16)6-3-4-7-13(21)18-9-5-1-2-8-14(22)23/h11-12,15H,1-10H2,(H,18,21)(H,22,23)(H3,17,19,20)/t11-,12-,15-/m0/s1
InChIKey: IAJKFHSLWUNBII-HUBLWGQQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12
ACDLabs 12.01O=C(O)CCCCCNC(=O)CCCCC1SCC2NC(=[N@H])NC12
CACTVS 3.385OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12
OpenEye OEToolkits 1.7.6C1C2C(C(S1)CCCCC(=O)NCCCCCC(=O)O)NC(=N)N2
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@H]2CS[C@H]([C@H]2N1)CCCCC(=O)NCCCCCC(=O)O
Name:6-({5-[(2E,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid
ChEMBL: CHEMBL5936061
ZINC: ZINC000034054957
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).