BioLiP

PDB

BioLiP

PDB CCD ID:

A1A69

Number of entries in BioLiP:

Chemical formula:

C14 H18 N6 O

InChI:

InChI=1S/C14H18N6O/c1-8(2)12(6-21)19-14-9-5-11(10-3-4-17-20-10)18-13(9)15-7-16-14/h3-5,7-8,12,21H,6H2,1-2H3,(H,17,20)(H2,15,16,18,19)/t12-/m0/s1

InChIKey:

ABLNMYNYJBMAKP-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3cc[nH]n3
ACDLabs 14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1cc[NH]n1
OpenEye OEToolkits 3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cc[nH]n3
OpenEye OEToolkits 3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cc[nH]n3
CACTVS 3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cc[nH]n3

Name:

(2R)-3-methyl-2-{[(6P)-6-(1H-pyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}butan-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).