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BioLiP

PDB CCD ID: 1BH
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N3 O5
InChI: InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1
InChIKey: MACLRJNEKXUAJK-YDLSIGKMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3)O
CACTVS 3.341C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)[CH](C)NC(=O)OCc3ccccc3
ACDLabs 10.04O=C(NC(Cc1ccccc1)C(O)C)C3N(C(=O)C(NC(=O)OCc2ccccc2)C)CCC3
OpenEye OEToolkits 1.5.0CC(C(Cc1ccccc1)NC(=O)C2CCCN2C(=O)C(C)NC(=O)OCc3ccccc3)O
CACTVS 3.341C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc3ccccc3
Name:N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL
DrugBank: DB06886
ZINC: ZINC000015289930
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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