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BioLiP

PDB CCD ID: MVF
Number of entries in BioLiP: 1
Chemical formula: C22 H32 N6 O3
InChI: InChI=1S/C22H32N6O3/c23-18(29)13-26-19(15-4-2-1-3-5-15)22(31)28-11-10-17(28)21(30)27-12-14-6-8-16(9-7-14)20(24)25/h6-9,15,17,19,26H,1-5,10-13H2,(H2,23,29)(H3,24,25)(H,27,30)/t17-,19+/m0/s1
InChIKey: HGGAEWPXSYIPSZ-PKOBYXMFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NCC(=O)N)C(=N)N
OpenEye OEToolkits 1.9.2[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)N)\N
CACTVS 3.385NC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)N)C2CCCCC2)CC3
CACTVS 3.385NC(=O)CN[CH](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
Name:(2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide
ZINC: ZINC000095920763
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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