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BioLiP Library

PDB CCD ID: 6S5
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N3 O3
InChI: InChI=1S/C21H25N3O3/c25-20(23-14-18-6-3-11-27-18)15-7-9-24(10-8-15)21(26)19-12-16-4-1-2-5-17(16)13-22-19/h1-6,11,15,19,22H,7-10,12-14H2,(H,23,25)/t19-/m0/s1
InChIKey: CHWQZRDDUSGKFB-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1ccc2c(c1)C[C@H](NC2)C(=O)N3CCC(CC3)C(=O)NCc4ccco4
OpenEye OEToolkits 2.0.5c1ccc2c(c1)CC(NC2)C(=O)N3CCC(CC3)C(=O)NCc4ccco4
CACTVS 3.385O=C(NCc1occc1)C2CCN(CC2)C(=O)[C@@H]3Cc4ccccc4CN3
CACTVS 3.385O=C(NCc1occc1)C2CCN(CC2)C(=O)[CH]3Cc4ccccc4CN3
Name:(S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
ZINC: ZINC000035380238
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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