BioLiP

PDB

BioLiP

PDB CCD ID:

933

Number of entries in BioLiP:

Chemical formula:

C16 H22 N4 O

InChI:

InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1

InChIKey:

YCFLEMHGWPQDSP-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)C
OpenEye OEToolkits 1.7.6	C[C@@H](C(C)(C)C)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
ACDLabs 12.01	O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(C)(C)C
OpenEye OEToolkits 1.7.6	CC(C(C)(C)C)NC(=O)c1c[nH]c2c1nc(cn2)C3CC3
CACTVS 3.370	C[CH](NC(=O)c1c[nH]c2ncc(nc12)C3CC3)C(C)(C)C

Name:

2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

ChEMBL:

CHEMBL2325903

ZINC:

ZINC000095585255

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).