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BioLiP

PDB CCD ID: 3D4
Number of entries in BioLiP: 1
Chemical formula: C33 H45 N7 O5
InChI: InChI=1S/C33H45N7O5/c1-22(41)30(33(45)39-28(31(35)43)18-23-8-3-2-4-9-23)40-29(42)21-38-32(44)27(11-5-6-16-34)37-19-24-12-14-25(15-13-24)26-10-7-17-36-20-26/h2-4,7-10,12-15,17,20,22,27-28,30,33,37,39,41,45H,5-6,11,16,18-19,21,34H2,1H3,(H2,35,43)(H,38,44)(H,40,42)/t22-,27+,28-,30+,33-/m1/s1
InChIKey: BRQFAWWKRPKMBL-ZQZHLTTKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]([C@@H]([C@H](N[C@H](Cc1ccccc1)C(=O)N)O)NC(=O)CNC(=O)[C@H](CCCCN)NCc2ccc(cc2)c3cccnc3)O
ACDLabs 12.01O=C(N)C(NC(O)C(NC(=O)CNC(=O)C(NCc2ccc(c1cccnc1)cc2)CCCCN)C(O)C)Cc3ccccc3
OpenEye OEToolkits 1.9.2CC(C(C(NC(Cc1ccccc1)C(=O)N)O)NC(=O)CNC(=O)C(CCCCN)NCc2ccc(cc2)c3cccnc3)O
CACTVS 3.385C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NCc1ccc(cc1)c2cccnc2)[C@@H](O)N[C@H](Cc3ccccc3)C(N)=O
CACTVS 3.385C[CH](O)[CH](NC(=O)CNC(=O)[CH](CCCCN)NCc1ccc(cc1)c2cccnc2)[CH](O)N[CH](Cc3ccccc3)C(N)=O
Name:N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
ZINC: ZINC000263620282
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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