BioLiP

PDB

BioLiP

PDB CCD ID:

A1L20

Number of entries in BioLiP:

Chemical formula:

C18 H21 Cl F2 N2 O2

InChI:

InChI=1S/C18H21ClF2N2O2/c19-10-16(24)23(15-5-6-15)17(11-7-12(20)9-13(21)8-11)18(25)22-14-3-1-2-4-14/h7-9,14-15,17H,1-6,10H2,(H,22,25)/t17-/m1/s1

InChIKey:

QCBHBBUSQYJKAT-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(cc1F)F)[C@H](C(=O)NC2CCCC2)N(C3CC3)C(=O)CCl
CACTVS 3.385	Fc1cc(F)cc(c1)[C@@H](N(C2CC2)C(=O)CCl)C(=O)NC3CCCC3
OpenEye OEToolkits 2.0.7	c1c(cc(cc1F)F)C(C(=O)NC2CCCC2)N(C3CC3)C(=O)CCl
CACTVS 3.385	Fc1cc(F)cc(c1)[CH](N(C2CC2)C(=O)CCl)C(=O)NC3CCCC3

Name:

(2~{R})-2-[3,5-bis(fluoranyl)phenyl]-2-[2-chloranylethanoyl(cyclopropyl)amino]-~{N}-cyclopentyl-ethanamide

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).