BioLiP

PDB

BioLiP

PDB CCD ID:

UJ0

Number of entries in BioLiP:

Chemical formula:

C19 H22 F2 N2 O2

InChI:

InChI=1S/C19H22F2N2O2/c1-2-17(24)23(16-7-8-16)18(12-9-13(20)11-14(21)10-12)19(25)22-15-5-3-4-6-15/h2,9-11,15-16,18H,1,3-8H2,(H,22,25)/t18-/m1/s1

InChIKey:

VMRIFQHBFDXKML-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(F)cc(c1)[CH](N(C2CC2)C(=O)C=C)C(=O)NC3CCCC3
CACTVS 3.385	Fc1cc(F)cc(c1)[C@@H](N(C2CC2)C(=O)C=C)C(=O)NC3CCCC3
OpenEye OEToolkits 2.0.7	C=CC(=O)N(C1CC1)C(c2cc(cc(c2)F)F)C(=O)NC3CCCC3
OpenEye OEToolkits 2.0.7	C=CC(=O)N(C1CC1)[C@H](c2cc(cc(c2)F)F)C(=O)NC3CCCC3

Name:

N-[(1R)-1-[3,5-bis(fluoranyl)phenyl]-2-(cyclopentylamino)-2-oxidanylidene-ethyl]-N-cyclopropyl-prop-2-enamide

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).