SEQ2FUN

BioLiP

PDB CCD ID: A1BVU
Number of entries in BioLiP: 2
Chemical formula: C23 H27 F2 N3 O4
InChI: InChI=1S/C23H27F2N3O4/c1-12-18(22(31)27-16-6-4-5-14(11-16)21(24)25)13(2)28(3)19(12)20(30)23(32)26-15-7-9-17(29)10-8-15/h4-6,11,15,17,21,29H,7-10H2,1-3H3,(H,26,32)(H,27,31)/t15-,17+
InChIKey: ZUNIWKRJDDBEPY-WOVMCDHWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c(C)c(c(C)c1C(=O)C(=O)N[CH]2CC[CH](O)CC2)C(=O)Nc3cccc(c3)C(F)F
CACTVS 3.385Cn1c(C)c(c(C)c1C(=O)C(=O)N[C@@H]2CC[C@H](O)CC2)C(=O)Nc3cccc(c3)C(F)F
OpenEye OEToolkits 3.1.0.0Cc1c(c(n(c1C(=O)C(=O)NC2CCC(CC2)O)C)C)C(=O)Nc3cccc(c3)C(F)F
ACDLabs 14.52Cc1c(c(C)n(C)c1C(=O)C(=O)NC1CCC(O)CC1)C(=O)Nc1cc(ccc1)C(F)F
Name:N-[3-(difluoromethyl)phenyl]-5-[{[(1s,4s)-4-hydroxycyclohexyl]amino}(oxo)acetyl]-1,2,4-trimethyl-1H-pyrrole-3-carboxamide
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).