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BioLiP

PDB CCD ID: SLD
Number of entries in BioLiP: 0
Chemical formula: C25 H28 F N5 O6
InChI: InChI=1S/C25H28FN5O6/c1-15-20(23(34)30-24(35)29-15)9-10-22(33)27-11-5-3-4-6-17-7-8-18(12-21(17)26)31-14-19(37-25(31)36)13-28-16(2)32/h4,6-9,12,19H,3,5,10-11,13-14H2,1-2H3,(H,27,33)(H,28,32)(H,30,34,35)/b6-4+,20-9-/t19-/m0/s1
InChIKey: UDBPSKMSYCUBIU-MTQXBESRSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NCC3OC(=O)N(c2ccc(/C=C/CCCNC(=O)C/C=C1/C(=NC(=O)NC1=O)C)c(F)c2)C3)C
OpenEye OEToolkits 1.5.0CC1=NC(=O)NC(=O)C1=CCC(=O)NCCCC=Cc2ccc(cc2F)N3CC(OC3=O)CNC(=O)C
CACTVS 3.341CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(C=CCCCNC(=O)CC=C3C(=NC(=O)NC3=O)C)c(F)c2
OpenEye OEToolkits 1.5.0CC\1=NC(=O)NC(=O)/C1=C\CC(=O)NCCC\C=C\c2ccc(cc2F)N3C[C@@H](OC3=O)CNC(=O)C
CACTVS 3.341CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(\C=C\CCCNC(=O)C\C=C/3C(=NC(=O)NC/3=O)C)c(F)c2
Name:(3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide
ZINC: ZINC000058661166
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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