BioLiP

PDB

BioLiP

PDB CCD ID:

G4Y

Number of entries in BioLiP:

Chemical formula:

C22 H19 N5

InChI:

InChI=1S/C22H19N5/c23-12-25-19-9-8-15-6-7-16(10-17(15)19)21-20-18(14-4-2-1-3-5-14)11-24-22(20)27-13-26-21/h1-7,10-13,19H,8-9H2,(H2,23,25)(H,24,26,27)/t19-/m0/s1

InChIKey:

HLJVDQSXUUSDJP-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N=CN[CH]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5ccccc5)c34
CACTVS 3.385	N=CN[C@H]1CCc2ccc(cc12)c3ncnc4[nH]cc(c5ccccc5)c34
OpenEye OEToolkits 2.0.6	[H]/N=C/N[C@H]1CCc2c1cc(cc2)c3c4c(c[nH]c4ncn3)c5ccccc5
ACDLabs 12.01	n3c1ncnc(c1c(c2ccccc2)c3)c4cc5c(cc4)CCC5NC=[N@H]
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2c[nH]c3c2c(ncn3)c4ccc5c(c4)C(CC5)NC=N

Name:

N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide

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).