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BioLiP

PDB CCD ID: 2CX
Number of entries in BioLiP: 4
Chemical formula: C21 H22 N2 O4 S
InChI: InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3/t16-/m1/s1
InChIKey: OQAFDLPAPSSOHY-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(N(Cc1occc1)CC(O)Cn4c2ccccc2c3ccccc34)C
CACTVS 3.385C[S](=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c3ccccc13)Cc4occc4
OpenEye OEToolkits 1.7.6CS(=O)(=O)N(Cc1ccco1)CC(Cn2c3ccccc3c4c2cccc4)O
OpenEye OEToolkits 1.7.6CS(=O)(=O)N(Cc1ccco1)C[C@H](Cn2c3ccccc3c4c2cccc4)O
CACTVS 3.385C[S](=O)(=O)N(C[CH](O)Cn1c2ccccc2c3ccccc13)Cc4occc4
Name:N-[(2S)-3-(9H-carbazol-9-yl)-2-hydroxypropyl]-N-(furan-2-ylmethyl)methanesulfonamide
ZINC: ZINC000001213349
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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