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BioLiP

PDB CCD ID: NY3
Number of entries in BioLiP: 2
Chemical formula: C27 H30 N4 O4
InChI: InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
InChIKey: WFSFODPKYFDLDK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCOC(=O)NCc3cccc(c3)c4cnc[nH]4
CACTVS 3.385CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C
Name:2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
ChEMBL: CHEMBL4855805
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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