BioLiP

PDB

BioLiP

PDB CCD ID:

A1A7A

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O

InChI:

InChI=1S/C15H19N5O/c1-8(2)11(6-21)19-14-12-9-4-3-5-10(16)13(9)20-15(12)18-7-17-14/h3-5,7-8,11,21H,6,16H2,1-2H3,(H2,17,18,19,20)/t11-/m0/s1

InChIKey:

LIGDWEWCEHFSAH-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c3c(N)cccc3c12
OpenEye OEToolkits 3.1.0.0	CC(C)[C@H](CO)Nc1c2c3cccc(c3[nH]c2ncn1)N
CACTVS 3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c3c(N)cccc3c12
OpenEye OEToolkits 3.1.0.0	CC(C)C(CO)Nc1c2c3cccc(c3[nH]c2ncn1)N
ACDLabs 14.52	CC(C)C(CO)Nc1ncnc2[NH]c3c(cccc3N)c12

Name:

(2R)-2-[(8-amino-9H-pyrimido[4,5-b]indol-4-yl)amino]-3-methylbutan-1-ol

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).