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BioLiP Library

PDB CCD ID: UIF
Number of entries in BioLiP: 0
Chemical formula: C40 H39 F N8 O8
InChI: InChI=1S/C40H39FN8O8/c1-24-18-33(35(56-37(51)25-10-6-4-7-11-25)39(54-24)57-38(52)26-12-8-5-9-13-26)47(2)23-34(50)43-21-29-22-49(40(53)55-29)28-15-16-30(31(41)19-28)27-14-17-32(42-20-27)36-44-46-48(3)45-36/h4-17,19-20,24,29,33,35,39H,18,21-23H2,1-3H3,(H,43,50)/t24?,29-,33?,35?,39?/m0/s1
InChIKey: JILVZTUUGIPBMT-XQRKQDBVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7
OpenEye OEToolkits 2.0.7CC1CC(C(C(O1)OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(=O)NCC4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@H]([C@@H]([C@@H](O1)OC(=O)c2ccccc2)OC(=O)c3ccccc3)N(C)CC(=O)NC[C@H]4CN(C(=O)O4)c5ccc(c(c5)F)c6ccc(nc6)c7nnn(n7)C
CACTVS 3.385CC1CC(C(OC(=O)c2ccccc2)C(O1)OC(=O)c3ccccc3)N(C)CC(=O)NC[CH]4CN(C(=O)O4)c5ccc(c(F)c5)c6ccc(nc6)c7nnn(C)n7
ACDLabs 12.01O=C(OC1OC(C)CC(C1OC(=O)c1ccccc1)N(C)CC(=O)NCC1CN(c2ccc(c3ccc(nc3)c3nn(C)nn3)c(F)c2)C(=O)O1)c1ccccc1
Name:[(2~{S},3~{S},4~{R},6~{R})-4-[[2-[[(5~{S})-3-[3-fluoranyl-4-[6-(2-methyl-1,2,3,4-tetrazol-5-yl)pyridin-3-yl]phenyl]-2-oxidanylidene-1,3-oxazolidin-5-yl]methylamino]-2-oxidanylidene-ethyl]-methyl-amino]-6-methyl-2-(phenylcarbonyloxy)oxan-3-yl] benzoate
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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