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BioLiP

PDB CCD ID: JP5
Number of entries in BioLiP: 2
Chemical formula: C12 H12 N2 O4
InChI: InChI=1S/C12H12N2O4/c15-10-6-9(11(16)14-10)13-12(17)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,14,15,16)/t9-/m0/s1
InChIKey: QRQMHYISDDHZBY-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N[C@H]2CC(=O)NC2=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)NC2CC(=O)NC2=O
CACTVS 3.385O=C1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1
CACTVS 3.385O=C1C[CH](NC(=O)OCc2ccccc2)C(=O)N1
Name:(phenylmethyl) ~{N}-[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamate
ChEMBL: CHEMBL26221
ZINC: ZINC000012650725
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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