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BioLiP

PDB CCD ID: 6PU
Number of entries in BioLiP: 1
Chemical formula: C26 H35 F N4 O2 S
InChI: InChI=1S/C26H35FN4O2S/c1-28(2)25-18-30(24-12-9-20-5-4-6-23(27)26(20)24)17-22(25)19-7-10-21(11-8-19)29-13-15-31(16-14-29)34(3,32)33/h4-8,10-11,22,24-25H,9,12-18H2,1-3H3/t22-,24+,25+/m1/s1
InChIKey: REVJNSVNICWODC-VJTSUQJLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CN(C)C1CN(CC1c2ccc(cc2)N3CCN(CC3)S(=O)(=O)C)C4CCc5c4c(ccc5)F
CACTVS 3.385CN(C)[CH]1CN(C[CH]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[CH]4CCc5cccc(F)c45
CACTVS 3.385CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)[S](C)(=O)=O)[C@H]4CCc5cccc(F)c45
ACDLabs 12.01N3(CC(c1ccc(cc1)N2CCN(S(C)(=O)=O)CC2)C(C3)N(C)C)C4CCc5cccc(c45)F
OpenEye OEToolkits 2.0.4CN(C)[C@H]1CN(C[C@@H]1c2ccc(cc2)N3CCN(CC3)S(=O)(=O)C)[C@H]4CCc5c4c(ccc5)F
Name:(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-{4-[4-(methylsulfonyl)piperazin-1-yl]phenyl}pyrrolidin-3-amine
ZINC: ZINC000584904831
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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