BioLiP

PDB

BioLiP

PDB CCD ID:

3XE

Number of entries in BioLiP:

Chemical formula:

C21 H32 F2 N4 O

InChI:

InChI=1S/C21H32F2N4O/c1-15-9-18(27-20(24)10-15)11-16-12-26-13-19(16)28-8-7-25-14-21(22,23)17-5-3-2-4-6-17/h2-6,15-16,18-19,25-26H,7-14H2,1H3,(H2,24,27)/t15-,16+,18-,19-/m0/s1

InChIKey:

DAHQXGAQQOLJFX-NBMJBFSESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1CC(N=C(C1)N)CC2CNCC2OCCNCC(c3ccccc3)(F)F
CACTVS 3.370	C[C@H]1C[C@@H](C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
OpenEye OEToolkits 1.7.0	C[C@H]1C[C@H](N=C(C1)N)C[C@@H]2CNC[C@@H]2OCCNCC(c3ccccc3)(F)F
CACTVS 3.370	C[CH]1C[CH](C[CH]2CNC[CH]2OCCNCC(F)(F)c3ccccc3)N=C(N)C1
ACDLabs 12.01	FC(F)(c1ccccc1)CNCCOC2C(CNC2)CC3N=C(N)CC(C)C3

Name:

(4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine

ZINC:

ZINC000064746420

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).