BioLiP

PDB

BioLiP

PDB CCD ID:

A1AQX

Number of entries in BioLiP:

Chemical formula:

C23 H24 F2 N4 O4

InChI:

InChI=1S/C23H24F2N4O4/c1-13-4-5-29-18(11-15-12-28(6-7-33-15)23(31)32-3)21(27-19(29)8-13)20-16(24)9-14(10-17(20)25)22(30)26-2/h4-5,8-10,15H,6-7,11-12H2,1-3H3,(H,26,30)/t15-/m0/s1

InChIKey:

SEHLMRJSQFAPCJ-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1cc(F)c(c(F)c1)c2nc3cc(C)ccn3c2C[C@H]4CN(CCO4)C(=O)OC
OpenEye OEToolkits 2.0.7	Cc1ccn2c(c1)nc(c2CC3CN(CCO3)C(=O)OC)c4c(cc(cc4F)C(=O)NC)F
CACTVS 3.385	CNC(=O)c1cc(F)c(c(F)c1)c2nc3cc(C)ccn3c2C[CH]4CN(CCO4)C(=O)OC
OpenEye OEToolkits 2.0.7	Cc1ccn2c(c1)nc(c2C[C@H]3CN(CCO3)C(=O)OC)c4c(cc(cc4F)C(=O)NC)F
ACDLabs 12.01	COC(=O)N1CC(Cc2c(nc3cc(C)ccn32)c2c(F)cc(cc2F)C(=O)NC)OCC1

Name:

Camlipixant

ChEMBL:

CHEMBL5095035

DrugBank:

DB19217

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).