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BioLiP

PDB CCD ID: 59S
Number of entries in BioLiP: 1
Chemical formula: C29 H42 N4 O6
InChI: InChI=1S/C29H42N4O6/c1-18(2)15-24(28(37)31-22(17-34)16-21-7-6-14-30-27(21)36)32-29(38)26(19(3)4)33-25(35)13-10-20-8-11-23(39-5)12-9-20/h8-13,17-19,21-22,24,26H,6-7,14-16H2,1-5H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b13-10+/t21-,22-,24-,26-/m0/s1
InChIKey: ICHROBBMJKBDDC-SXDMNLNLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C=CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O)cc1
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCCNC1=O)C=O)NC(=O)C(C(C)C)NC(=O)C=Cc2ccc(cc2)OC
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O)NC(=O)[C@H](C(C)C)NC(=O)/C=C/c2ccc(cc2)OC
CACTVS 3.385COc1ccc(/C=C/C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)C=O)cc1
Name:(2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide
ChEMBL: CHEMBL5207843
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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