BioLiP

PDB

BioLiP

PDB CCD ID:

B9S

Number of entries in BioLiP:

Chemical formula:

C32 H41 F4 N5 O3 S

InChI:

InChI=1S/C32H41F4N5O3S/c1-31(2)11-14-39(15-12-31)19-26(42)20-41-29-10-13-40(45(3,43)44)21-27(29)30(38-41)23-6-9-28(32(34,35)36)24(16-23)18-37-17-22-4-7-25(33)8-5-22/h4-9,16,26,37,42H,10-15,17-21H2,1-3H3/t26-/m0/s1

InChIKey:

QCRLHLMORQICFX-SANMLTNESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1cc(ccc1F)CNCc5cc(c2nn(c3c2CN(CC3)S(C)(=O)=O)CC(CN4CCC(C)(CC4)C)O)ccc5C(F)(F)F
OpenEye OEToolkits 2.0.6	CC1(CCN(CC1)CC(Cn2c3c(c(n2)c4ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)F)CN(CC3)S(=O)(=O)C)O)C
CACTVS 3.385	CC1(C)CCN(CC1)C[C@H](O)Cn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O
OpenEye OEToolkits 2.0.6	CC1(CCN(CC1)C[C@@H](Cn2c3c(c(n2)c4ccc(c(c4)CNCc5ccc(cc5)F)C(F)(F)F)CN(CC3)S(=O)(=O)C)O)C
CACTVS 3.385	CC1(C)CCN(CC1)C[CH](O)Cn2nc(c3ccc(c(CNCc4ccc(F)cc4)c3)C(F)(F)F)c5CN(CCc25)[S](C)(=O)=O

Name:

(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol

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).