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BioLiP

PDB CCD ID: XZV
Number of entries in BioLiP: 1
Chemical formula: C14 H18 Cl N3 O3
InChI: InChI=1S/C14H18ClN3O3/c15-12-4-3-11(21-12)13(19)17-5-7-18(8-6-17)14(20)16-9-10-1-2-10/h3-4,10H,1-2,5-9H2,(H,16,20)
InChIKey: CPSUTTLDJVOMOK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2(CCN(C(c1ccc(Cl)o1)=O)CC2)C(NCC3CC3)=O
OpenEye OEToolkits 2.0.7c1cc(oc1C(=O)N2CCN(CC2)C(=O)NCC3CC3)Cl
CACTVS 3.385Clc1oc(cc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
Name:4-(5-chlorofuran-2-carbonyl)-N-(cyclopropylmethyl)piperazine-1-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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