SEQ2FUN

BioLiP

PDB CCD ID: ABB
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N6 O4 S
InChI: InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1
InChIKey: VXDAVYUFYPFGDX-SNPRPXQTSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N1CC(O)CC1C(=O)NC(C(=O)c2nc3ccccc3s2)CCCNC(=[N@H])N)C
CACTVS 3.341CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)c2sc3ccccc3n2
OpenEye OEToolkits 1.5.0CC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O
CACTVS 3.341CC(=O)N1C[CH](O)C[CH]1C(=O)N[CH](CCCNC(N)=N)C(=O)c2sc3ccccc3n2
OpenEye OEToolkits 1.5.0CC(=O)N1CC(CC1C(=O)NC(CCCNC(=N)N)C(=O)c2nc3ccccc3s2)O
Name:(2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIMINOMETHYL)AMINO]-1-(2-BENZOTHIAZOLYLCARBONYL)BUTYL]-4-HYDROXY-2-PYRROLIDINECARBOXAMIDE
ChEMBL: CHEMBL256892
DrugBank: DB02812
ZINC: ZINC000003916454
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).