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BioLiP Library

PDB CCD ID: 4RL
Number of entries in BioLiP: 4
Chemical formula: C28 H42 N6 O7
InChI: InChI=1S/C28H42N6O7/c1-6-16(2)23(26(40)33-28(3,4)5)32-21(35)13-19-27(41)34(15-17-10-8-7-9-11-17)20(25(39)31-19)14-30-24(38)18(29)12-22(36)37/h7-11,16,18-20,23H,6,12-15,29H2,1-5H3,(H,30,38)(H,31,39)(H,32,35)(H,33,40)(H,36,37)/t16-,18-,19-,20-,23-/m0/s1
InChIKey: QOSIRQNYWJNZFB-WGLQCKHLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CNC(=O)[C@@H](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C
ACDLabs 12.01C1(N(C(C(=O)NC1CC(NC(C(=O)NC(C)(C)C)C(C)CC)=O)CNC(C(N)CC(O)=O)=O)Cc2ccccc2)=O
CACTVS 3.385CC[CH](C)[CH](NC(=O)C[CH]1NC(=O)[CH](CNC(=O)[CH](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C
OpenEye OEToolkits 1.9.2CCC(C)C(C(=O)NC(C)(C)C)NC(=O)CC1C(=O)N(C(C(=O)N1)CNC(=O)C(CC(=O)O)N)Cc2ccccc2
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H](C(=O)NC(C)(C)C)NC(=O)C[C@H]1C(=O)N([C@H](C(=O)N1)CNC(=O)[C@H](CC(=O)O)N)Cc2ccccc2
Name:N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine
ChEMBL: CHEMBL3819252
ZINC: ZINC000584905018
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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