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BioLiP

PDB CCD ID: 00N
Number of entries in BioLiP: 1
Chemical formula: C24 H34 N8 O3 S
InChI: InChI=1S/C24H34N8O3S/c25-23(26)29-10-4-7-17(19(33)21-28-11-14-36-21)30-20(34)18-8-12-31-13-9-24(27,22(35)32(18)31)15-16-5-2-1-3-6-16/h1-3,5-6,11,14,17-19,33H,4,7-10,12-13,15,27H2,(H,30,34)(H4,25,26,29)/t17-,18-,19-,24+/m0/s1
InChIKey: LWWRAASQNZOVDU-GSRZOBFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)c4sccn4
ACDLabs 12.01O=C3N1N(CCC1C(=O)NC(C(O)c2nccs2)CCCNC(=[N@H])N)CCC3(N)Cc4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C(=O)NC(CCCNC(=N)N)C(c4nccs4)O)N
CACTVS 3.370NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sccn4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCNC(=N)N)[C@@H](c4nccs4)O)N
Name:(1S,7S)-7-amino-7-benzyl-N-{(1S)-4-carbamimidamido-1-[(S)-hydroxy(1,3-thiazol-2-yl)methyl]butyl}-8-oxohexahydro-1H-pyra zolo[1,2-a]pyridazine-1-carboxamide;
MOL-127
ZINC: ZINC000098207724
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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