BioLiP

PDB

BioLiP

PDB CCD ID:

MBU

Number of entries in BioLiP:

Chemical formula:

C30 H31 F3 N6 O

InChI:

InChI=1S/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3/t27-/m0/s1

InChIKey:

URNMGEJXPZLHRK-MHZLTWQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[CH](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F
CACTVS 3.385	CCn1cc(c2cc(Cn3ccnc3C)cc4C(=O)N(CCc24)[C@@H](C5CC5)c6cc(C)ccn6)c(n1)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1nn(CC)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(CCc21)C(c1cc(C)ccn1)C1CC1
OpenEye OEToolkits 2.0.7	CCn1cc(c(n1)C(F)(F)F)c2cc(cc3c2CCN(C3=O)C(c4cc(ccn4)C)C5CC5)Cn6ccnc6C
OpenEye OEToolkits 2.0.7	CCn1cc(c(n1)C(F)(F)F)c2cc(cc3c2CCN(C3=O)[C@H](c4cc(ccn4)C)C5CC5)Cn6ccnc6C

Name:

(5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

ChEMBL:

CHEMBL5190717

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).