BioLiP

PDB

BioLiP

PDB CCD ID:

SS0

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.2	CN(C)CCCn1c2c(ccc3c2C[C@@H](CO3)CN(C)C)nc1N
CACTVS 3.370	CN(C)CCCn1c(N)nc2ccc3OC[CH](CN(C)C)Cc3c12
ACDLabs 12.01	n3c2ccc1OCC(Cc1c2n(c3N)CCCN(C)C)CN(C)C
OpenEye OEToolkits 1.7.2	CN(C)CCCn1c2c(ccc3c2CC(CO3)CN(C)C)nc1N
CACTVS 3.370	CN(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, Lydia 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).