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BioLiP

PDB CCD ID: GQU
Number of entries in BioLiP: 1
Chemical formula: C24 H29 F2 N3 O4
InChI: InChI=1S/C24H29F2N3O4/c25-17-8-14(9-18(26)11-17)4-5-21(31)29-12-16-2-1-3-20(16)22(29)24(33)28-19(13-30)10-15-6-7-27-23(15)32/h8-9,11,13,15-16,19-20,22H,1-7,10,12H2,(H,27,32)(H,28,33)/t15-,16-,19-,20-,22-/m0/s1
InChIKey: ZUAZJPLYYVHKFN-NAFADOBPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cc(F)cc(CCC(=O)N2C[CH]3CCC[CH]3[CH]2C(=O)N[CH](C[CH]4CCNC4=O)C=O)c1
CACTVS 3.385Fc1cc(F)cc(CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O)c1
OpenEye OEToolkits 2.0.7c1c(cc(cc1F)F)CCC(=O)N2CC3CCCC3C2C(=O)NC(CC4CCNC4=O)C=O
OpenEye OEToolkits 2.0.7c1c(cc(cc1F)F)CCC(=O)N2C[C@@H]3CCC[C@@H]3[C@H]2C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=O
Name:(3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide
ChEMBL: CHEMBL5267069
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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