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BioLiP

PDB CCD ID: Y0D
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N3 O2 S
InChI: InChI=1S/C14H19N3O2S/c18-13(12-2-1-9-20-12)16-5-7-17(8-6-16)14(19)15-10-11-3-4-11/h1-2,9,11H,3-8,10H2,(H,15,19)
InChIKey: JVDHYYWAYKTYDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCC1CC1)N2CCN(CC2)C(=O)c3sccc3
OpenEye OEToolkits 2.0.7c1cc(sc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3
ACDLabs 12.01N(CC1CC1)C(N3CCN(C(=O)c2cccs2)CC3)=O
Name:N-(cyclopropylmethyl)-4-(thiophene-2-carbonyl)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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