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BioLiP Library

PDB CCD ID: VZT
Number of entries in BioLiP: 1
Chemical formula: C29 H33 F2 N3 O5
InChI: InChI=1S/C29H33F2N3O5/c1-29(2)22-14-34(24(23(22)29)27(37)33-21(15-35)13-18-11-12-32-26(18)36)28(38)39-25(16-3-7-19(30)8-4-16)17-5-9-20(31)10-6-17/h3-10,18,21-25,35H,11-15H2,1-2H3,(H,32,36)(H,33,37)/t18-,21+,22-,23-,24-/m0/s1
InChIKey: VEVIPXKCWNADLF-GXWFBMCDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1(C2C1C(N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc(cc4)F)C(=O)NC(CC5CCNC5=O)CO)C
ACDLabs 12.01O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OC(c1ccc(F)cc1)c1ccc(F)cc1)C2(C)C
OpenEye OEToolkits 2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)OC(c3ccc(cc3)F)c4ccc(cc4)F)C(=O)N[C@@H](C[C@@H]5CCNC5=O)CO)C
CACTVS 3.385CC1(C)[CH]2CN([CH]([CH]12)C(=O)N[CH](CO)C[CH]3CCNC3=O)C(=O)OC(c4ccc(F)cc4)c5ccc(F)cc5
CACTVS 3.385CC1(C)[C@H]2CN([C@@H]([C@@H]12)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)C(=O)OC(c4ccc(F)cc4)c5ccc(F)cc5
Name:bis(4-fluorophenyl)methyl (1R,2S,5R)-2-({(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
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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