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BioLiP

PDB CCD ID: A1H7K
Number of entries in BioLiP: 0
Chemical formula: C34 H38 N8 O4
InChI: InChI=1S/C34H38N8O4/c1-3-4-8-29(42-32(44)23-12-15-38-26(17-23)20-35)34(46)40-25(18-24-21-39-28-9-6-5-7-27(24)28)19-31(43)41-30(33(45)36-2)16-22-10-13-37-14-11-22/h5-7,9-15,17,21,25,29-30,39H,3-4,8,16,18-19H2,1-2H3,(H,36,45)(H,40,46)(H,41,43)(H,42,44)/t25-,29+,30+/m0/s1
InChIKey: YMPYNXUJQAKPAW-AWJLRTIGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[CH](NC(=O)c1ccnc(c1)C#N)C(=O)N[CH](CC(=O)N[CH](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4ccccc34
CACTVS 3.385CCCC[C@@H](NC(=O)c1ccnc(c1)C#N)C(=O)N[C@H](CC(=O)N[C@H](Cc2ccncc2)C(=O)NC)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)CC(=O)NC(Cc3ccncc3)C(=O)NC)NC(=O)c4ccnc(c4)C#N
OpenEye OEToolkits 2.0.7CCCC[C@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CC(=O)N[C@H](Cc3ccncc3)C(=O)NC)NC(=O)c4ccnc(c4)C#N
Name:2-cyano-~{N}-[(2~{R})-1-[[(2~{S})-1-(1~{H}-indol-3-yl)-4-[[(2~{R})-1-(methylamino)-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]amino]-4-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]pyridine-4-carboxamide
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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