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BioLiP

PDB CCD ID: 518
Number of entries in BioLiP: 1
Chemical formula: C29 H29 N3 O5
InChI: InChI=1S/C29H29N3O5/c1-30-29(35)26(19-7-3-2-4-8-19)32-27(33)24-16-15-23(36-24)18-11-13-21(14-12-18)31-28(34)25-17-20-9-5-6-10-22(20)37-25/h5-6,9-17,19,26H,2-4,7-8H2,1H3,(H,30,35)(H,31,34)(H,32,33)/t26-/m0/s1
InChIKey: JFDVHGPZDKQUGQ-SANMLTNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C5CCCCC5
CACTVS 3.352CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(NC(=O)c3oc4ccccc4c3)cc2)C5CCCCC5
OpenEye OEToolkits 1.7.0CNC(=O)[C@H](C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)NC(=O)c4cc5ccccc5o4
ACDLabs 11.02O=C(c4oc(c3ccc(NC(=O)c1oc2ccccc2c1)cc3)cc4)NC(C(=O)NC)C5CCCCC5
OpenEye OEToolkits 1.7.0CNC(=O)C(C1CCCCC1)NC(=O)c2ccc(o2)c3ccc(cc3)NC(=O)c4cc5ccccc5o4
Name:N-[4-(5-{[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl}furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
ChEMBL: CHEMBL576431
ZINC: ZINC000039299564
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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