BioLiP

PDB

BioLiP

PDB CCD ID:

A1CRV

Number of entries in BioLiP:

Chemical formula:

C25 H25 Cl F4 N4

InChI:

InChI=1S/C25H25ClF4N4/c1-10(2)22-19-16(18-14-7-32-8-15(14)18)9-34(12-3-4-12)24(19)21(27)23(33-22)13-5-11(31)6-17(26)20(13)25(28,29)30/h5-6,9-10,12,14-15,18,32H,3-4,7-8,31H2,1-2H3/t14-,15+,18+

InChIKey:

CUGJNGMDBQQOIA-HWWDLCQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)c1c2c(cn(c2c(c(n1)c3cc(cc(c3C(F)(F)F)Cl)N)F)C4CC4)C5C6C5CNC6
CACTVS 3.385	CC(C)c1nc(c(F)c2n(cc(C3[CH]4CNC[CH]34)c12)C5CC5)c6cc(N)cc(Cl)c6C(F)(F)F
ACDLabs 14.52	FC(F)(F)c1c(Cl)cc(N)cc1c1nc(c2c(c1F)n(cc2C1C2CNCC21)C1CC1)C(C)C
OpenEye OEToolkits 3.1.0.0	CC(C)c1c2c(cn(c2c(c(n1)c3cc(cc(c3C(F)(F)F)Cl)N)F)C4CC4)C5[C@H]6[C@@H]5CNC6
CACTVS 3.385	CC(C)c1nc(c(F)c2n(cc(C3[C@@H]4CNC[C@H]34)c12)C5CC5)c6cc(N)cc(Cl)c6C(F)(F)F

Name:

(3P)-3-{3-[(1R,5S,6s)-3-azabicyclo[3.1.0]hexan-6-yl]-1-cyclopropyl-7-fluoro-4-(propan-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl}-5-chloro-4-(trifluoromethyl)aniline

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).