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BioLiP

PDB CCD ID: K2Z
Number of entries in BioLiP: 1
Chemical formula: C27 H45 N5 O5
InChI: InChI=1S/C27H45N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-24,33H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22-,23-,24-/m0/s1
InChIKey: SVPVAMXCDQANIT-HJOGWXRNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@@H]([C@@H](C(=O)NCCCN1CCN(CC1)C)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCN2CCN(CC2)C)CC(C)C
OpenEye OEToolkits 1.5.0CCC(C(C(=O)NCCCN1CCN(CC1)C)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.341CC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCCCN2CCN(C)CC2
CACTVS 3.341CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCN2CCN(C)CC2
Name:benzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate
ZINC: ZINC000038970699
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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