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BioLiP

PDB CCD ID: IXA
Number of entries in BioLiP: 1
Chemical formula: C24 H28 N6 O4
InChI: InChI=1S/C24H28N6O4/c25-24(26)28-11-5-4-10-27-23(34)19(12-15-6-2-1-3-7-15)30-22(33)16-8-9-18-17(13-16)20(31)14-21(32)29-18/h1-3,6-9,13-14,19H,4-5,10-12H2,(H,27,34)(H,30,33)(H4,25,26,28)(H2,29,31,32)/t19-/m0/s1
InChIKey: DZWHLWITPPCGRM-IBGZPJMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O
CACTVS 3.385NC(N)=NCCCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
ACDLabs 12.01O=C(NCCCC/N=C(\N)N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)c2ccc3c(c2)C(=CC(=O)N3)O
CACTVS 3.385NC(N)=NCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc3NC(=O)C=C(O)c3c2
Name:N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
ZINC: ZINC000263620396
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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