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BioLiP

PDB CCD ID: 00K
Number of entries in BioLiP: 1
Chemical formula: C28 H44 N6 O4
InChI: InChI=1S/C28H44N6O4/c29-16-8-7-13-22(24(35)26(37)31-21-11-5-2-6-12-21)32-25(36)23-14-17-33-18-15-28(30,27(38)34(23)33)19-20-9-3-1-4-10-20/h1,3-4,9-10,21-24,35H,2,5-8,11-19,29-30H2,(H,31,37)(H,32,36)/t22-,23-,24-,28+/m0/s1
InChIKey: FYDHYBJQXIEOSE-HXFQDRMMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NC1CCCCC1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCCN
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C(=O)NC(CCCCN)C(C(=O)NC4CCCCC4)O)N
CACTVS 3.370NCCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)C(=O)NC4CCCCC4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCCN)[C@@H](C(=O)NC4CCCCC4)O)N
CACTVS 3.370NCCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NC4CCCCC4
Name:(1S,7S)-7-amino-N-[(2R,3S)-7-amino-1-(cyclohexylamino)-2-hydroxy-1-oxoheptan-3-yl]-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide;
MOL-106
ZINC: ZINC000068735441
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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