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BioLiP

PDB CCD ID: 8R3
Number of entries in BioLiP: 1
Chemical formula: C24 H28 Cl N5 O5
InChI: InChI=1S/C24H28ClN5O5/c1-29(2)28-21-13-30(14-22(31)27-19-6-4-5-15(11-19)24(33)34)23(32)17(12-26-21)9-16-10-18(25)7-8-20(16)35-3/h4-8,10-11,17H,9,12-14H2,1-3H3,(H,26,28)(H,27,31)(H,33,34)/t17-/m1/s1
InChIKey: STRUTOBZXDUGAL-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)N=C1CN(C(=O)C(CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)C(=O)O
OpenEye OEToolkits 2.0.6CN(C)/N=C\1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)C(=O)O
CACTVS 3.385COc1ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)C(O)=O)C2=O)=NN(C)C
CACTVS 3.385COc1ccc(Cl)cc1C[C@@H]2CNC(/CN(CC(=O)Nc3cccc(c3)C(O)=O)C2=O)=N\N(C)C
Name:3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid
ChEMBL: CHEMBL4302033
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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