BioLiP

PDB

BioLiP

PDB CCD ID:

H7P

Number of entries in BioLiP:

Chemical formula:

C24 H24 Cl F N2 O

InChI:

InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1

InChIKey:

KRTIYQIPSAGSBP-ZACQAIPSSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]([C@H]1CC[C@H](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)cc4
ACDLabs 12.01	C3(c2c1c(ccc(c1)F)ncc2)CCC(CC3)C(C(Nc4ccc(cc4)Cl)=O)C
CACTVS 3.385	C[CH]([CH]1CC[CH](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6	CC(C1CCC(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)Cl
OpenEye OEToolkits 2.0.6	C[C@H](C1CCC(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)Cl

Name:

(2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

ChEMBL:

CHEMBL4161733

DrugBank:

DB14986

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).