SEQ2FUN

BioLiP

PDB CCD ID: IMX
Number of entries in BioLiP: 4
Chemical formula: C20 H17 F N2 O3
InChI: InChI=1S/C20H17FN2O3/c21-13-5-6-16-12(7-13)9-18(22-16)20(26)23-17-8-11-3-1-2-4-14(11)15(17)10-19(24)25/h1-7,9,15,17,22H,8,10H2,(H,23,26)(H,24,25)/t15-,17-/m1/s1
InChIKey: MUKIEMZDXOXEOK-NVXWUHKLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)C[CH]1[CH](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3
ACDLabs 12.01O=C(O)CC4c1ccccc1CC4NC(=O)c3cc2cc(F)ccc2n3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)CC(C2CC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F
CACTVS 3.370OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3[nH]c4ccc(F)cc4c3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)C[C@H]([C@@H]2CC(=O)O)NC(=O)c3cc4cc(ccc4[nH]3)F
Name:[(1R,2R)-2-{[(5-fluoro-1H-indol-2-yl)carbonyl]amino}-2,3-dihydro-1H-inden-1-yl]acetic acid
ChEMBL: CHEMBL1083943
ZINC: ZINC000034600235
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).