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BioLiP

PDB CCD ID: 6T8
Number of entries in BioLiP: 4
Chemical formula: C25 H35 B N6 O5
InChI: InChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-15-20(33)16-37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t21-,22-/m0/s1
InChIKey: DYKCMHQIYUDANF-VXKWHMMOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OCC(O)CO3)cc1
OpenEye OEToolkits 2.0.5B1(OCC(CO1)O)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)c3ccccc3
OpenEye OEToolkits 2.0.5[H]/N=C(/N)\NCCC[C@@H](B1OCC(CO1)O)NC(=O)[C@H](Cc2ccc(cc2)CN)NC(=O)c3ccccc3
CACTVS 3.385NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OCC(O)CO3)cc1
Name:N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide
ZINC: ZINC000584904967
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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