BioLiP

PDB

BioLiP

PDB CCD ID:

277

Number of entries in BioLiP:

Chemical formula:

C17 H30 F N3 O2

InChI:

InChI=1S/C17H30FN3O2/c1-11(16(19)17(23)21-9-8-14(18)10-21)13-4-6-15(7-5-13)20(3)12(2)22/h11,13-16H,4-10,19H2,1-3H3/t11-,13-,14-,15-,16-/m0/s1

InChIKey:

BZFQBRSDORUYAB-YDMUCJKGSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[CH](CC2)N(C)C(C)=O
OpenEye OEToolkits 1.5.0	C[C@@H](C1CCC(CC1)N(C)C(=O)C)[C@@H](C(=O)N2CC[C@@H](C2)F)N
OpenEye OEToolkits 1.5.0	CC(C1CCC(CC1)N(C)C(=O)C)C(C(=O)N2CCC(C2)F)N
CACTVS 3.341	C[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@@H]2CC[C@H](CC2)N(C)C(C)=O
ACDLabs 10.04	FC2CCN(C(=O)C(N)C(C)C1CCC(N(C(=O)C)C)CC1)C2

Name:

N-(TRANS-4-{(1S,2S)-2-AMINO-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-1-METHYL-3-OXOPROPYL}CYCLOHEXYL)-N-METHYLACETAMIDE

ChEMBL:

CHEMBL1229855

DrugBank:

DB06939

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).