SEQ2FUN

BioLiP

PDB CCD ID: BMH
Number of entries in BioLiP: 1
Chemical formula: C15 H22 N4 O5 S
InChI: InChI=1S/C15H22N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,15,17,20,23H,3-4H2,1-2H3,(H,21,22)/t7-,8-,10-,11-,15-/m1/s1
InChIKey: GJACIOMQYIQIKX-FGOODDOWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)[CH](O)[O-])C(O)=O
OpenEye OEToolkits 1.5.0CC1C(NC(=C1SC2Cn3cnc[n+]3C2)C(O)[O-])C(C(C)O)C(=O)O
ACDLabs 10.04O=C(O)C(C(O)C)C3NC(=C(SC2C[n+]1cncn1C2)C3C)C([O-])O
CACTVS 3.341C[C@@H](O)[C@H]([C@@H]1NC(=C(S[C@H]2Cn3cnc[n+]3C2)[C@@H]1C)[C@H](O)[O-])C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H]1[C@@H](NC(=C1S[C@H]2Cn3cnc[n+]3C2)C(O)[O-])[C@@H]([C@@H](C)O)C(=O)O
Name:5H-PYRAZOLO(1,2-A)(1,2,4)TRIAZOL-4-IUM, 6-((2-CARBOXY-6-(1-HYDROXYETHYL)-4-METHYL-7-OXO-1-AZABICYCLO(3.2.0)HEPT-2-EN-3-YL)THIO)-6,7-DIHYDRO-, HYDROXIDE, INNER SALT, (4R-(4ALPHA,5BETA,6BETA(R*)))-;
BIAPENEM (HYDLYZED)
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).