BioLiP

PDB

BioLiP

PDB CCD ID:

C2W

Number of entries in BioLiP:

Chemical formula:

C25 H26 Cl N3 O5

InChI:

InChI=1S/C25H26ClN3O5/c1-32-17-5-7-21-18(14-17)23(30)28-20(24(31)29-25(15-27)8-9-25)13-16-4-6-22(19(26)12-16)34-11-3-2-10-33-21/h4-7,12,14,20H,2-3,8-11,13H2,1H3,(H,28,30)(H,29,31)/t20-/m0/s1

InChIKey:

QAEMDWMOUWWGNG-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2OCCCCOc3ccc(C[C@H](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1)C(=O)NC(Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C#N
CACTVS 3.385	COc1ccc2OCCCCOc3ccc(C[CH](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl
OpenEye OEToolkits 2.0.6	COc1ccc2c(c1)C(=O)N[C@@H](Cc3ccc(c(c3)Cl)OCCCCO2)C(=O)NC4(CC4)C#N

Name:

(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide

ChEMBL:

CHEMBL3898304

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).