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BioLiP

PDB CCD ID: 2P4
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N2 O4
InChI: InChI=1S/C20H26N2O4/c23-13-18(24)17-10-5-11-22(17)20(26)16-9-4-8-15(16)19(25)21-12-14-6-2-1-3-7-14/h1-3,6-8,16-18,23-24H,4-5,9-13H2,(H,21,25)/t16-,17+,18+/m1/s1
InChIKey: YWYIBAJVRQWUCG-SQNIBIBYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC[CH](O)[CH]1CCCN1C(=O)[CH]2CCC=C2C(=O)NCc3ccccc3
ACDLabs 12.01O=C(N1C(C(O)CO)CCC1)C3C(C(=O)NCc2ccccc2)=CCC3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)C2=CCC[C@H]2C(=O)N3CCC[C@H]3[C@H](CO)O
CACTVS 3.370OC[C@H](O)[C@@H]1CCCN1C(=O)[C@@H]2CCC=C2C(=O)NCc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)CNC(=O)C2=CCCC2C(=O)N3CCCC3C(CO)O
Name:(5R)-N-benzyl-5-({(2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidin-1-yl}carbonyl)cyclopent-1-ene-1-carboxamide
ZINC: ZINC000095920865
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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