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BioLiP

PDB CCD ID: 00L
Number of entries in BioLiP: 1
Chemical formula: C30 H42 N8 O4
InChI: InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1
InChIKey: BCHJOEWNJFXZEK-DNHJLFCISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)C(=O)NCCc4ccccc4
CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NCCc4ccccc4
ACDLabs 12.01O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N
OpenEye OEToolkits 1.7.5c1ccc(cc1)CCNC(=O)C(C(CCCNC(=N)N)NC(=O)C2CCN3N2C(=O)C(CC3)(Cc4ccccc4)N)O
OpenEye OEToolkits 1.7.5[H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@@H]2CCN3N2C(=O)[C@@](CC3)(Cc4ccccc4)N
Name:(1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide;
MOL-126
ZINC: ZINC000098207723
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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