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BioLiP

PDB CCD ID: A1H59
Number of entries in BioLiP: 0
Chemical formula: C35 H40 N8 O4
InChI: InChI=1S/C35H40N8O4/c1-37-34(46)30(16-23-9-12-38-13-10-23)42-32(44)19-26(18-25-21-40-29-8-3-2-7-28(25)29)41-35(47)31(15-22-5-4-6-22)43-33(45)24-11-14-39-27(17-24)20-36/h2-3,7-14,17,20-22,26,30-31,36,40H,4-6,15-16,18-19H2,1H3,(H,37,46)(H,41,47)(H,42,44)(H,43,45)/b36-20+/t26-,30-,31+/m1/s1
InChIKey: KCCWCWUQHKVLNC-PXUHEYRQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](Cc1ccncc1)NC(=O)C[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](CC4CCC4)NC(=O)c5ccnc(C=N)c5
CACTVS 3.385CNC(=O)[C@@H](Cc1ccncc1)NC(=O)C[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC4CCC4)NC(=O)c5ccnc(C=N)c5
OpenEye OEToolkits 2.0.7CNC(=O)C(Cc1ccncc1)NC(=O)CC(Cc2c[nH]c3c2cccc3)NC(=O)C(CC4CCC4)NC(=O)c5ccnc(c5)C=N
OpenEye OEToolkits 2.0.7[H]/N=C/c1cc(ccn1)C(=O)N[C@@H](CC2CCC2)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)CC(=O)N[C@H](Cc5ccncc5)C(=O)NC
Name:~{N}-[(2~{S})-3-cyclobutyl-1-[[(2~{R})-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-propan-2-yl]-2-(iminomethyl)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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