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BioLiP

PDB CCD ID: 3CC
Number of entries in BioLiP: 1
Chemical formula: C17 H26 N2 O3 S
InChI: InChI=1S/C17H26N2O3S/c1-3-5-12(6-4-2)17(20)19-15-9-13-7-8-16(23(18,21)22)11-14(13)10-15/h7-8,11-12,15H,3-6,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)/t15-/m1/s1
InChIKey: XBYJCVDSFWJBSM-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(cc2C1)S(=O)(=O)N
CACTVS 3.341CCCC(CCC)C(=O)N[CH]1Cc2ccc(cc2C1)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CCCC(CCC)C(=O)NC1Cc2ccc(cc2C1)S(=O)(=O)N
CACTVS 3.341CCCC(CCC)C(=O)N[C@@H]1Cc2ccc(cc2C1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1ccc2c(c1)CC(NC(=O)C(CCC)CCC)C2)N
Name:N-[(2R)-5-(aminosulfonyl)-2,3-dihydro-1H-inden-2-yl]-2-propylpentanamide
DrugBank: DB07048
ZINC: ZINC000013686386
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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