SEQ2FUN

BioLiP

PDB CCD ID: IPX
Number of entries in BioLiP: 2
Chemical formula: C22 H21 F N2 O3
InChI: InChI=1S/C22H21FN2O3/c23-15-8-9-18-14(10-15)12-20(24-18)22(28)25-19-11-13-4-1-2-5-16(13)17(19)6-3-7-21(26)27/h1-2,4-5,8-10,12,17,19,24H,3,6-7,11H2,(H,25,28)(H,26,27)/t17-,19-/m1/s1
InChIKey: DLZZNQTXKPJOKN-IEBWSBKVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CC(C2CCCC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F
CACTVS 3.370OC(=O)CCC[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3
CACTVS 3.370OC(=O)CCC[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3
ACDLabs 12.01O=C(O)CCCC4c1ccccc1CC4NC(=O)c3cc2cc(F)ccc2n3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C[C@H]([C@@H]2CCCC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F
Name:4-[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]butanoic acid
ChEMBL: CHEMBL1233652
ZINC: ZINC000058649481
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).