BioLiP

PDB

BioLiP

PDB CCD ID:

QMJ

Number of entries in BioLiP:

Chemical formula:

C18 H19 N3 O4

InChI:

InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1

InChIKey:

YKYOQIXTECBVBB-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N4C2CCC4)OC
OpenEye OEToolkits 3.1.0.0	CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N4[C@H]2CCC4)OC
CACTVS 3.385	CCOC(=O)c1ncn2c3ccc(OC)cc3C(=O)N4CCC[CH]4c12
CACTVS 3.385	CCOC(=O)c1ncn2c3ccc(OC)cc3C(=O)N4CCC[C@H]4c12

Name:

ethyl (7~{S})-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate

ChEMBL:

CHEMBL52030

ZINC:

ZINC000002584032

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).