BioLiP

PDB

BioLiP

PDB CCD ID:

C7Q

Number of entries in BioLiP:

Chemical formula:

C25 H26 Cl N3 O3

InChI:

InChI=1S/C25H26ClN3O3/c26-20-14-17-9-10-22(20)32-13-5-1-2-6-18-7-3-4-8-19(18)23(30)28-21(15-17)24(31)29-25(16-27)11-12-25/h1,3-5,7-10,14,16,21,27H,2,6,11-13,15H2,(H,28,30)(H,29,31)/b5-1+,27-16-/t21-/m0/s1

InChIKey:

CJAUYAHYMUMAOK-WEUOEPLYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cc2C[C@H](NC(=O)c3ccccc3CC/C=C/COc1cc2)C(=O)NC4(CC4)C=N
OpenEye OEToolkits 2.0.6	c1ccc2c(c1)CCC=CCOc3ccc(cc3Cl)CC(NC2=O)C(=O)NC4(CC4)C=N
OpenEye OEToolkits 2.0.6	[H]/N=C\C1(CC1)NC(=O)[C@@H]2Cc3ccc(c(c3)Cl)OC/C=C/CCc4ccccc4C(=O)N2
CACTVS 3.385	Clc1cc2C[CH](NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4)C=N

Name:

(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide

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).