BioLiP

PDB

BioLiP

PDB CCD ID:

C3E

Number of entries in BioLiP:

Chemical formula:

C24 H22 Cl N3 O4

InChI:

InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1

InChIKey:

DAGMBGOOMHAGIF-RTLBZRNLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OC/C=C/CO2)C(=O)NC4(CC4)C#N
CACTVS 3.385	Clc1cc2C[C@H](NC(=O)c3ccccc3OC\C=C\COc1cc2)C(=O)NC4(CC4)C#N
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)Cl)OCC=CCO2)C(=O)NC4(CC4)C#N
CACTVS 3.385	Clc1cc2C[CH](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(CC4)C#N

Name:

(3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide

ChEMBL:

CHEMBL4110750

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).