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BioLiP Library

PDB CCD ID: 58L
Number of entries in BioLiP: 2
Chemical formula: C16 H14 N2 O2
InChI: InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)14(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,20)(H,18,19)/t14-/m0/s1
InChIKey: IOYQGXYNQRRATP-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@H]2C(=O)Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC2C(=O)Nc3ccccc3C(=O)N2
CACTVS 3.385O=C1Nc2ccccc2C(=O)N[CH]1Cc3ccccc3
ACDLabs 12.01C2(NC(Cc1ccccc1)C(=O)Nc3c2cccc3)=O
CACTVS 3.385O=C1Nc2ccccc2C(=O)N[C@H]1Cc3ccccc3
Name:demethylated cyclopeptin
ChEMBL: CHEMBL233464
ZINC: ZINC000001420786
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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