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BioLiP

PDB CCD ID: SS0
Number of entries in BioLiP: 0
Chemical formula: C18 H29 N5 O
InChI: InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1
InChIKey: HTUXJUVSTFSWOD-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CN(C)CCCn1c2c(ccc3c2C[C@@H](CO3)CN(C)C)nc1N
CACTVS 3.370CN(C)CCCn1c(N)nc2ccc3OC[CH](CN(C)C)Cc3c12
ACDLabs 12.01n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)CN(C)C
OpenEye OEToolkits 1.7.2CN(C)CCCn1c2c(ccc3c2CC(CO3)CN(C)C)nc1N
CACTVS 3.370CN(C)CCCn1c(N)nc2ccc3OC[C@@H](CN(C)C)Cc3c12
Name:(8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine
ZINC: ZINC000013675187
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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