BioLiP

PDB

BioLiP

PDB CCD ID:

KE9

Number of entries in BioLiP:

Chemical formula:

C25 H25 F3 N2 O2

InChI:

InChI=1S/C25H25F3N2O2/c1-14-10-17-16-6-4-5-7-20(16)29-23(17)24(30(14)13-25(2,3)28)22-18(26)11-15(12-19(22)27)8-9-21(31)32/h4-9,11-12,14,24,29H,10,13H2,1-3H3,(H,31,32)/b9-8+/t14-,24-/m1/s1

InChIKey:

DFBDRVGWBHBJNR-BBNFHIFMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C)F)c4c(cc(cc4F)/C=C/C(=O)O)F
CACTVS 3.385	C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c4c(F)cc(\C=C\C(O)=O)cc4F
OpenEye OEToolkits 1.7.6	CC1Cc2c3ccccc3[nH]c2C(N1CC(C)(C)F)c4c(cc(cc4F)C=CC(=O)O)F
CACTVS 3.385	C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(C)(C)F)c4c(F)cc(C=CC(O)=O)cc4F

Name:

(E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID

ChEMBL:

CHEMBL3623004

DrugBank:

DB15138

ZINC:

ZINC000219669733

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).