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BioLiP

PDB CCD ID: QMJ
Number of entries in BioLiP: 10
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:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N4C2CCC4)OC
OpenEye OEToolkits 3.1.0.0CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N4[C@H]2CCC4)OC
CACTVS 3.385CCOC(=O)c1ncn2c3ccc(OC)cc3C(=O)N4CCC[CH]4c12
CACTVS 3.385CCOC(=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, Peter L 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).

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