BioLiP

PDB

BioLiP

PDB CCD ID:

G54

Number of entries in BioLiP:

Chemical formula:

C17 H15 N5

InChI:

InChI=1S/C17H15N5/c1-17(22-9-18)6-4-11-2-3-12(8-14(11)17)15-13-5-7-19-16(13)21-10-20-15/h2-3,5,7-8,10,22H,4,6H2,1H3,(H,19,20,21)/t17-/m0/s1

InChIKey:

PTCVBQDKOCSZKC-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N
CACTVS 3.385	C[C@@]1(CCc2ccc(cc12)c3ncnc4[nH]ccc34)NC#N
ACDLabs 12.01	n4c3ncnc(c1cc2c(cc1)CCC2(NC#N)C)c3cc4
OpenEye OEToolkits 2.0.6	C[C@@]1(CCc2c1cc(cc2)c3c4cc[nH]c4ncn3)NC#N
OpenEye OEToolkits 2.0.6	CC1(CCc2c1cc(cc2)c3c4cc[nH]c4ncn3)NC#N

Name:

[(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide

ChEMBL:

CHEMBL4279720

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).