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BioLiP

PDB CCD ID: MYP
Number of entries in BioLiP: 2
Chemical formula: C31 H42 N4 O5 S
InChI: InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/t26-,29-/m0/s1
InChIKey: OFBHNKJTHNHXQT-WNJJXGMVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC[C@@H](C=CS(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4
OpenEye OEToolkits 1.5.0CCCC(C=CS(=O)(=O)c1ccccc1)NC(=O)C(Cc2ccccc2)NC(=O)N3CCC(CC3)N4CCOCC4
ACDLabs 10.04O=S(=O)(c1ccccc1)/C=C/C(NC(=O)C(NC(=O)N3CCC(N2CCOCC2)CC3)Cc4ccccc4)CCC
CACTVS 3.341CCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CC[CH](CC2)N3CCOCC3)C=C[S](=O)(=O)c4ccccc4
CACTVS 3.341CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CC[C@@H](CC2)N3CCOCC3)/C=C/[S](=O)(=O)c4ccccc4
Name:4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE
DrugBank: DB02243
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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