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BioLiP

PDB CCD ID: NZW
Number of entries in BioLiP: 2
Chemical formula: C26 H28 N4 O4
InChI: InChI=1S/C26H28N4O4/c1-17(18-9-12-20(34-2)13-10-18)28-26(33)23-8-5-15-30(23)24(31)16-27-25(32)22-14-11-19-6-3-4-7-21(19)29-22/h3-4,6-7,9-14,17,23H,5,8,15-16H2,1-2H3,(H,27,32)(H,28,33)/t17-,23-/m0/s1
InChIKey: IDGCNZPXOHCQRJ-SBUREZEXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1)OC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
CACTVS 3.385COc1ccc(cc1)[CH](C)NC(=O)[CH]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
CACTVS 3.385COc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)OC)NC(=O)C2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
Name:~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-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).
  • 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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