SEQ2FUN

BioLiP

PDB CCD ID: YOS
Number of entries in BioLiP: 1
Chemical formula: C27 H30 F N3 O3
InChI: InChI=1S/C27H30FN3O3/c1-34-25-7-4-19(28)15-22(25)21-8-11-29-27-23(21)16-24(30-27)18-9-12-31(13-10-18)20-5-2-17(3-6-20)14-26(32)33/h4,7-9,11,15-17,20H,2-3,5-6,10,12-14H2,1H3,(H,29,30)(H,32,33)/t17-,20-
InChIKey: DZZGVCFHAAYUAE-IRJFHVNHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC4)[CH]5CC[CH](CC5)CC(O)=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1c2ccnc3c2cc([nH]3)C4=CCN(CC4)C5CCC(CC5)CC(=O)O)F
CACTVS 3.385COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC4)[C@H]5CC[C@@H](CC5)CC(O)=O
ACDLabs 12.01Fc1cc(c(OC)cc1)c1ccnc2[NH]c(cc12)C1=CCN(CC1)C1CCC(CC(=O)O)CC1
Name:[(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid
ChEMBL: CHEMBL3668554
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).