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BioLiP

PDB CCD ID: NUC
Number of entries in BioLiP: 8
Chemical formula: C23 H24 N4 O3
InChI: InChI=1S/C23H24N4O3/c1-14-17-5-3-4-6-19(17)30-20(14)13-27(2)21(28)10-7-15-11-16-8-9-18(24)23(29)26-22(16)25-12-15/h3-7,10-12,18H,8-9,13,24H2,1-2H3,(H,25,26,29)/b10-7+/t18-/m0/s1
InChIKey: ZWQNEFFHBSGFHV-HKMNZKMDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC1CCc2cc(cnc2NC1=O)/C=C/C(=O)N(C)Cc1oc2ccccc2c1C
CACTVS 3.385CN(Cc1oc2ccccc2c1C)C(=O)C=Cc3cnc4NC(=O)[CH](N)CCc4c3
OpenEye OEToolkits 2.0.7Cc1c2ccccc2oc1CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)C(CC4)N
CACTVS 3.385CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c3cnc4NC(=O)[C@@H](N)CCc4c3
OpenEye OEToolkits 2.0.7Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)[C@H](CC4)N
Name:(2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
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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