SEQ2FUN

BioLiP

PDB CCD ID: ETJ
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N2 O3
InChI: InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1
InChIKey: TVZCRIROJQEVOT-CABCVRRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1([C@H]([C@@H](c2cc(ccc2O1)C#N)N3CCCC3=O)O)C
CACTVS 3.385CC1(C)Oc2ccc(cc2[CH]([CH]1O)N3CCCC3=O)C#N
CACTVS 3.385CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N3CCCC3=O)C#N
OpenEye OEToolkits 2.0.7CC1(C(C(c2cc(ccc2O1)C#N)N3CCCC3=O)O)C
Name:(3S,4R)-2,2-dimethyl-3-oxidanyl-4-(2-oxidanylidenepyrrolidin-1-yl)-3,4-dihydrochromene-6-carbonitrile;
Levcromakalim
ChEMBL: CHEMBL100
ZINC: ZINC000000001224
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).