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BioLiP

PDB CCD ID: GNQ
Number of entries in BioLiP: 4
Chemical formula: C25 H31 F3 N4 O6 S
InChI: InChI=1S/C25H31F3N4O6S/c1-18(15-29-20-7-9-21(10-8-20)38-25(26,27)28)30-23(33)22(31-24(34)32-11-13-37-14-12-32)17-39(35,36)16-19-5-3-2-4-6-19/h2-10,18,22,29H,11-17H2,1H3,(H,30,33)(H,31,34)/t18-,22-/m0/s1
InChIKey: LIOLGHUQUQDMDF-AVRDEDQJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[CH](C[S](=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3
ACDLabs 10.04O=C(NC(C(=O)NC(C)CNc1ccc(OC(F)(F)F)cc1)CS(=O)(=O)Cc2ccccc2)N3CCOCC3
OpenEye OEToolkits 1.5.0C[C@@H](CNc1ccc(cc1)OC(F)(F)F)NC(=O)[C@H](CS(=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3
OpenEye OEToolkits 1.5.0CC(CNc1ccc(cc1)OC(F)(F)F)NC(=O)C(CS(=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3
CACTVS 3.341C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](C[S](=O)(=O)Cc2ccccc2)NC(=O)N3CCOCC3
Name:N-[(1R)-1-[(BENZYLSULFONYL)METHYL]-2-{[(1S)-1-METHYL-2-{[4-(TRIFLUOROMETHOXY)PHENYL]AMINO}ETHYL]AMINO}-2-OXOETHYL]MORPHOLINE-4-CARBOXAMIDE
ChEMBL: CHEMBL212604
ZINC: ZINC000014972012
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)(download the PDF file).
  • 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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