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BioLiP

PDB CCD ID: 0BO
Number of entries in BioLiP: 1
Chemical formula: C30 H40 N4 O6
InChI: InChI=1S/C30H40N4O6/c35-26(30(39)32-21-12-13-21)22(16-20-10-6-14-31-27(20)36)33-28(37)23(15-18-7-2-1-3-8-18)34-29(38)25-17-19-9-4-5-11-24(19)40-25/h4-5,9,11,17-18,20-23,26,35H,1-3,6-8,10,12-16H2,(H,31,36)(H,32,39)(H,33,37)(H,34,38)/t20-,22-,23-,26+/m0/s1
InChIKey: FLHCDUBGBDAQOK-PETUGJSASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(o2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4CCCNC4=O)C(C(=O)NC5CC5)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(o2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)[C@H](C(=O)NC5CC5)O
CACTVS 3.385O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5
CACTVS 3.385O[C@H]([C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3oc4ccccc4c3)C(=O)NC5CC5
Name:N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-1-benzofuran-2-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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