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BioLiP

PDB CCD ID: H0E
Number of entries in BioLiP: 2
Chemical formula: C24 H29 N3 O4 S
InChI: InChI=1S/C24H29N3O4S/c1-24(2)15-25-23-22(28)20-13-19(10-11-21(20)26(23)16-24)32(29,30)27-12-6-7-17(27)14-31-18-8-4-3-5-9-18/h3-5,8-11,13,17,22,28H,6-7,12,14-16H2,1-2H3/t17-,22-/m0/s1
InChIKey: RPXBZVLBDLIKLZ-JTSKRJEESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(CN=C2[C@H](c3cc(ccc3N2C1)S(=O)(=O)[N@@]4CCC[C@H]4COc5ccccc5)O)C
CACTVS 3.341CC1(C)CN=C2[C@@H](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[C@H]4COc5ccccc5
CACTVS 3.341CC1(C)CN=C2[CH](O)c3cc(ccc3N2C1)[S](=O)(=O)N4CCC[CH]4COc5ccccc5
OpenEye OEToolkits 1.5.0CC1(CN=C2C(c3cc(ccc3N2C1)S(=O)(=O)N4CCCC4COc5ccccc5)O)C
ACDLabs 10.04O=S(=O)(c3ccc2N1C(=NCC(C)(C)C1)C(O)c2c3)N5C(COc4ccccc4)CCC5
Name:(10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol
ZINC: ZINC000058631815
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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