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BioLiP

PDB CCD ID: BCQ
Number of entries in BioLiP: 1
Chemical formula: C31 H42 N4 O8 S2
InChI: InChI=1S/C31H42N4O8S2/c1-23-28(24(2)43-34-23)21-44(38,39)22-29(33-31(37)35-16-18-42-19-17-35)30(36)32-26(14-13-25-9-5-3-6-10-25)15-20-45(40,41)27-11-7-4-8-12-27/h3-12,24,26,29,34H,13-22H2,1-2H3,(H,32,36)(H,33,37)/t24-,26-,29-/m0/s1
InChIKey: KPLOSZKQTFPNFM-MIUCGUHXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1C(=C(NO1)C)CS(=O)(=O)CC(C(=O)NC(CCc2ccccc2)CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
ACDLabs 10.04O=S(=O)(CC1=C(NOC1C)C)CC(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCc3ccccc3)NC(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC1C(=C(NO1)C)CS(=O)(=O)C[C@@H](C(=O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
CACTVS 3.341C[CH]1ONC(=C1C[S](=O)(=O)C[CH](NC(=O)N2CCOCC2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4)C
CACTVS 3.341C[C@@H]1ONC(=C1C[S](=O)(=O)C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4)C
Name:N-[(1R)-1-[({[(5S)-3,5-DIMETHYL-2,5-DIHYDROISOXAZOL-4-YL]METHYL}SULFONYL)METHYL]-2-OXO-2-({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)ETHYL]MORPHOLINE-4-CARBOXAMIDE
ZINC: ZINC000024799061
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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