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BioLiP

PDB CCD ID: FKM
Number of entries in BioLiP: 1
Chemical formula: C21 H29 N3 O6 S
InChI: InChI=1S/C21H29N3O6S/c1-16(17-6-4-9-19(14-17)30-18-7-2-3-8-18)23-31(27,28)13-5-12-29-15-24-11-10-20(25)22-21(24)26/h4,6,9-11,14,16,18,23H,2-3,5,7-8,12-13,15H2,1H3,(H,22,25,26)/t16-/m1/s1
InChIKey: AMCGLRWKUQPNKD-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1cccc(c1)OC2CCCC2)NS(=O)(=O)CCCOCN3C=CC(=O)NC3=O
OpenEye OEToolkits 2.0.6C[C@H](c1cccc(c1)OC2CCCC2)NS(=O)(=O)CCCOCN3C=CC(=O)NC3=O
CACTVS 3.385C[C@@H](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2
CACTVS 3.385C[CH](N[S](=O)(=O)CCCOCN1C=CC(=O)NC1=O)c2cccc(OC3CCCC3)c2
Name:N-[(1R)-1-[3-(Cyclopentyloxy)-phenyl]-ethyl]-3-[(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)methoxy]-1-propanesulfonamide
ChEMBL: CHEMBL3659894
ZINC: ZINC000116099733
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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