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BioLiP

PDB CCD ID: A1H7L
Number of entries in BioLiP: 0
Chemical formula: C33 H35 N7 O5
InChI: InChI=1S/C33H35N7O5/c1-2-3-7-28(40-31(42)22-11-14-36-25(16-22)19-34)32(43)38-24(17-23-20-37-27-8-5-4-6-26(23)27)18-30(41)39-29(33(44)45)15-21-9-12-35-13-10-21/h4-6,8-14,16,20,24,28-29,37H,2-3,7,15,17-18H2,1H3,(H,38,43)(H,39,41)(H,40,42)(H,44,45)/t24-,28-,29+/m1/s1
InChIKey: VEFWZDZSXQXSNX-USOMCTOXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH](CC(=O)N[CH](Cc2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CCCC[C@H](C(=O)N[C@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@@H](Cc3ccncc3)C(=O)O)NC(=O)c4ccnc(c4)C#N
CACTVS 3.385CCCC[C@@H](NC(=O)c1ccnc(c1)C#N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc2ccncc2)C(O)=O)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)CC(=O)NC(Cc3ccncc3)C(=O)O)NC(=O)c4ccnc(c4)C#N
Name:(2~{S})-2-[[(3~{R})-3-[[(2~{R})-2-[(2-cyanopyridin-4-yl)carbonylamino]hexanoyl]amino]-4-(1~{H}-indol-3-yl)butanoyl]amino]-3-pyridin-4-yl-propanoic acid
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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