SEQ2FUN

BioLiP

PDB CCD ID: IMI
Number of entries in BioLiP: 16
Chemical formula: C10 H17 N3 O2 S
InChI: InChI=1S/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1
InChIKey: WWVANQJRLPIHNS-ZKWXMUAHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12
OpenEye OEToolkits 1.5.0C1C2C(C(S1)CCCCC(=O)O)NC(=N)N2
OpenEye OEToolkits 1.5.0C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=N)N2
CACTVS 3.341OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12
ACDLabs 10.04O=C(O)CCCCC1SCC2NC(=[N@H])NC12
Name:2-IMINOBIOTIN
ChEMBL: CHEMBL1233598
DrugBank: DB03353
ZINC: ZINC000012503488
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).