BioLiP

PDB

BioLiP

PDB CCD ID:

A1AJF

Number of entries in BioLiP:

Chemical formula:

C12 H13 N7

InChI:

InChI=1S/C12H13N7/c1-3-14-11-10(1)12(16-7-15-11)18-4-2-9(5-18)19-8-13-6-17-19/h1,3,6-9H,2,4-5H2,(H,14,15,16)/t9-/m0/s1

InChIKey:

XAFNVRMYELKWLB-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C1CN(C[C@@H]1n2cncn2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCC(C3)n4cncn4
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CC[C@H](C3)n4cncn4
CACTVS 3.385	C1CN(C[CH]1n2cncn2)c3ncnc4[nH]ccc34
ACDLabs 12.01	C1CC(CN1c1ncnc2[NH]ccc21)n1cncn1

Name:

4-[(3S)-3-(1H-1,2,4-triazol-1-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

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).