SEQ2FUN

BioLiP

PDB CCD ID: IKM
Number of entries in BioLiP: 2
Chemical formula: C12 H14 N2 O6
InChI: InChI=1S/C12H14N2O6/c15-6(16)4-12-7(10(17)14-9(12)11(18)19)8-5(20-12)2-1-3-13-8/h1-2,5,7-9,13H,3-4H2,(H,14,17)(H,15,16)(H,18,19)/t5-,7+,8+,9-,12+/m0/s1
InChIKey: RVLCVCHOUKAPIG-WCPLEAOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C=CC2C(N1)C3C(=O)NC(C3(O2)CC(=O)O)C(=O)O
CACTVS 3.370OC(=O)C[C]12O[CH]3C=CCN[CH]3[CH]1C(=O)N[CH]2C(O)=O
ACDLabs 12.01O=C(O)C3NC(=O)C2C3(OC1C=CCNC12)CC(=O)O
OpenEye OEToolkits 1.7.6C1C=C[C@H]2[C@@H](N1)[C@@H]3C(=O)N[C@H]([C@@]3(O2)CC(=O)O)C(=O)O
CACTVS 3.370OC(=O)C[C@@]12O[C@H]3C=CCN[C@H]3[C@@H]1C(=O)N[C@H]2C(O)=O
Name:(4aS,5aR,6R,8aS,8bS)-5a-(carboxymethyl)-8-oxo-2,4a,5a,6,7,8,8a,8b-octahydro-1H-pyrrolo[3',4':4,5]furo[3,2-b]pyridine-6-carboxylic acid;
IKM-159
ChEMBL: CHEMBL2323526
ZINC: ZINC000095582577
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).