SEQ2FUN

BioLiP

PDB CCD ID: R4Q
Number of entries in BioLiP: 1
Chemical formula: C24 H21 Cl F N O6
InChI: InChI=1S/C24H21ClFNO6/c1-13(23(29)27-8-2-3-14(12-27)24(30)31)32-16-5-7-18-19(11-22(28)33-21(18)10-16)17-6-4-15(26)9-20(17)25/h4-7,9-11,13-14H,2-3,8,12H2,1H3,(H,30,31)/t13-,14-/m1/s1
InChIKey: PFEKWBKJUBCXDT-ZIAGYGMSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)N1CCCC(C1)C(=O)O)Oc2ccc3c(c2)OC(=O)C=C3c4ccc(cc4Cl)F
CACTVS 3.385C[C@@H](Oc1ccc2c(OC(=O)C=C2c3ccc(F)cc3Cl)c1)C(=O)N4CCC[C@H](C4)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N1CCC[C@H](C1)C(=O)O)Oc2ccc3c(c2)OC(=O)C=C3c4ccc(cc4Cl)F
CACTVS 3.385C[CH](Oc1ccc2c(OC(=O)C=C2c3ccc(F)cc3Cl)c1)C(=O)N4CCC[CH](C4)C(O)=O
Name:(3~{R})-1-[(2~{R})-2-[4-(2-chloranyl-4-fluoranyl-phenyl)-2-oxidanylidene-chromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
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).