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BioLiP Library

PDB CCD ID: 9A1
Number of entries in BioLiP: 1
Chemical formula: C27 H29 F N4 O3 S
InChI: InChI=1S/C27H29FN4O3S/c28-19-12-23(29-14-19)25(33)31-20-13-21(32(16-20)27(35)18-7-8-18)15-30-26(34)24-11-10-22(36-24)9-6-17-4-2-1-3-5-17/h1-5,10-11,18-21,23,29H,7-8,12-16H2,(H,30,34)(H,31,33)/t19-,20+,21+,23-/m0/s1
InChIKey: ZFFWZIADZMCJNF-GNXKAVGDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385F[C@@H]1CN[C@@H](C1)C(=O)N[C@@H]2C[C@H](CNC(=O)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#Cc2ccc(s2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C4CC4)NC(=O)[C@@H]5C[C@@H](CN5)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)C#Cc2ccc(s2)C(=O)NCC3CC(CN3C(=O)C4CC4)NC(=O)C5CC(CN5)F
CACTVS 3.385F[CH]1CN[CH](C1)C(=O)N[CH]2C[CH](CNC(=O)c3sc(cc3)C#Cc4ccccc4)N(C2)C(=O)C5CC5
Name:(4S)-N-((3R,5R)-1-(cyclopropanecarbonyl)-5-((5-(phenylethynyl)thiophene-2-carboxamido)methyl)pyrrolidin-3-yl)-4-fluoropyrrolidine-2-carboxamide;
(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[5-(2-phenylethynyl)thiophen-2-yl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-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)(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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