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BioLiP

PDB CCD ID: NVE
Number of entries in BioLiP: 1
Chemical formula: C27 H33 N4 O5 P
InChI: InChI=1S/C27H33N4O5P/c1-5-31-25-23(27(32)30(4)24-9-8-16-28-26(24)31)17-21(18-29-25)11-10-20-12-14-22(15-13-20)34-19-37(33,35-6-2)36-7-3/h8-9,12-18H,5-7,10-11,19H2,1-4H3
InChIKey: YVBXNGRTCURFDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCO[P](=O)(COc1ccc(CCc2cnc3N(CC)c4ncccc4N(C)C(=O)c3c2)cc1)OCC
ACDLabs 12.01O=P(OCC)(OCC)COc1ccc(cc1)CCc4cnc3N(c2ncccc2N(C(=O)c3c4)C)CC
OpenEye OEToolkits 1.7.6CCN1c2c(cccn2)N(C(=O)c3c1ncc(c3)CCc4ccc(cc4)OCP(=O)(OCC)OCC)C
Name:diethyl ({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxy}methyl)phosphonate;
nevirapine phosphonate analogue
ChEMBL: CHEMBL2335856
ZINC: ZINC000095590437
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)(download the PDF file).
  • 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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