BioLiP

PDB

BioLiP

PDB CCD ID:

CW8

Number of entries in BioLiP:

Chemical formula:

C13 H20 F N3 O

InChI:

InChI=1S/C13H20FN3O/c14-10-6-11(7-15)17(8-10)13(18)12(16)9-4-2-1-3-5-9/h9-12H,1-6,8,16H2/t10-,11-,12-/m0/s1

InChIKey:

PITTXTFNBYNBSG-SRVKXCTJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](C1CCCCC1)C(=O)N2C[CH](F)C[CH]2C#N
ACDLabs 12.01	FC1CC(C#N)N(C1)C(=O)C(N)C1CCCCC1
OpenEye OEToolkits 2.0.7	C1CCC(CC1)C(C(=O)N2CC(CC2C#N)F)N
OpenEye OEToolkits 2.0.7	C1CCC(CC1)[C@@H](C(=O)N2C[C@H](C[C@H]2C#N)F)N
CACTVS 3.385	N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](F)C[C@H]2C#N

Name:

(2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile

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).