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BioLiP

PDB CCD ID: SMR
Number of entries in BioLiP: 1
Chemical formula: C29 H40 N4 O5 S
InChI: InChI=1S/C29H40N4O5S/c1-4-37-16-15-33(39(35,36)28-21(2)7-5-8-22(28)3)19-23(34)18-32-14-6-12-29(20-32)13-11-24-25-17-30-31-26(25)9-10-27(24)38-29/h5,7-10,17,23,34H,4,6,11-16,18-20H2,1-3H3,(H,30,31)/t23-,29+/m0/s1
InChIKey: ZSKFBGIRLVOQAD-MUAVYFROSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCOCCN(C[C@@H](O)CN1CCC[C@@]2(CCc3c(O2)ccc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C
CACTVS 3.370CCOCCN(C[CH](O)CN1CCC[C]2(CCc3c(O2)ccc4[nH]ncc34)C1)[S](=O)(=O)c5c(C)cccc5C
OpenEye OEToolkits 1.7.0CCOCCN(CC(CN1CCCC2(C1)CCc3c(ccc4c3cn[nH]4)O2)O)S(=O)(=O)c5c(cccc5C)C
OpenEye OEToolkits 1.7.0CCOCC[N@@](C[C@H](C[N@]1CCC[C@]2(C1)CCc3c(ccc4c3cn[nH]4)O2)O)S(=O)(=O)c5c(cccc5C)C
ACDLabs 12.01O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN5CCCC4(Oc3c(c2cnnc2cc3)CC4)C5
Name:N-{(2S)-3-[(3S)-8',9'-dihydro-1H,3'H-spiro[piperidine-3,7'-pyrano[3,2-e]indazol]-1-yl]-2-hydroxypropyl}-N-(2-ethoxyethyl)-2,6-dimethylbenzenesulfonamide
ZINC: ZINC000064744145
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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