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BioLiP

PDB CCD ID: A1H9E
Number of entries in BioLiP: 2
Chemical formula: C24 H34 F N5 O7
InChI: InChI=1S/C24H34FN5O7/c1-24(2,3)37-23(36)29-16-10-14(25)11-30(22(16)35)17(8-12-4-5-12)21(34)28-15(18(31)19(26)32)9-13-6-7-27-20(13)33/h10-13,15,17-18,31H,4-9H2,1-3H3,(H2,26,32)(H,27,33)(H,28,34)(H,29,36)/t13-,15+,17-,18-/m0/s1
InChIKey: VPOIUZYOJSCRKL-DHXZDTOLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@@H](C(=O)N)O)F
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O)F
CACTVS 3.385CC(C)(C)OC(=O)NC1=CC(=CN([C@@H](CC2CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](O)C(N)=O)C1=O)F
CACTVS 3.385CC(C)(C)OC(=O)NC1=CC(=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O)F
Name:~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{R},3~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate
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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