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BioLiP

PDB CCD ID: 7ON
Number of entries in BioLiP: 2
Chemical formula: C31 H44 F3 N5 O6
InChI: InChI=1S/C31H44F3N5O6/c32-31(33,34)30(45)38-23(17-7-2-1-3-8-17)29(44)39-16-19-9-6-12-21(19)24(39)27(42)37-22(15-18-13-14-35-26(18)41)25(40)28(43)36-20-10-4-5-11-20/h17-24H,1-16H2,(H,35,41)(H,36,43)(H,37,42)(H,38,45)/t18-,19-,21-,22-,23-,24-/m0/s1
InChIKey: ICGMMLTUQDVAST-HEZDJTGRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH]3CCC[CH]3[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C(=O)C(=O)NC5CCCC5
OpenEye OEToolkits 2.0.7C1CCC(CC1)C(C(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)C(=O)C(=O)NC5CCCC5)NC(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7C1CCC(CC1)[C@@H](C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(=O)C(=O)NC5CCCC5)NC(=O)C(F)(F)F
CACTVS 3.385FC(F)(F)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C(=O)C(=O)NC5CCCC5
Name:(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
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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