BioLiP

PDB

BioLiP

PDB CCD ID:

A1CXU

Number of entries in BioLiP:

Chemical formula:

C16 H19 N7 O

InChI:

InChI=1S/C16H19N7O/c1-9(2)13(7-24)22-16-10-4-12(21-15(10)18-8-19-16)11-6-20-23(3)14(11)5-17/h4,6,8-9,13,24H,7H2,1-3H3,(H2,18,19,21,22)/t13-/m0/s1

InChIKey:

VIGHDURPCXYDGM-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	Cn1ncc(c2[NH]c3ncnc(NC(CO)C(C)C)c3c2)c1C#N
CACTVS 3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N
OpenEye OEToolkits 3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3cnn(c3C#N)C
OpenEye OEToolkits 3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3cnn(c3C#N)C
CACTVS 3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3cnn(C)c3C#N

Name:

(4P)-4-(4-{[(2R)-1-hydroxy-3-methylbutan-2-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methyl-1H-pyrazole-5-carbonitrile

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).