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BioLiP

PDB CCD ID: M8A
Number of entries in BioLiP: 1
Chemical formula: C22 H24 N2 O4
InChI: InChI=1S/C22H24N2O4/c25-15-5-8-17-10-12-19(13-11-17)23-21(26)20-9-4-14-24(20)22(27)28-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,15,20H,4-5,8-9,14,16H2,(H,23,26)/t20-/m1/s1
InChIKey: ACUUWDZYZLDIFD-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC(=O)N2CCCC2C(=O)Nc3ccc(cc3)CCC=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC(=O)N2CCC[C@@H]2C(=O)Nc3ccc(cc3)CCC=O
CACTVS 3.385O=CCCc1ccc(NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3)cc1
CACTVS 3.385O=CCCc1ccc(NC(=O)[C@H]2CCCN2C(=O)OCc3ccccc3)cc1
ACDLabs 12.01O=CCCc1ccc(cc1)NC(=O)C3N(C(=O)OCc2ccccc2)CCC3
Name:benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
ZINC: ZINC000263620226
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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