BioLiP

PDB

BioLiP

PDB CCD ID:

XI9

Number of entries in BioLiP:

Chemical formula:

C8 H8 N6

InChI:

InChI=1S/C8H8N6/c1-3-2-5-6(4(1)3)9-10-7(5)8-11-13-14-12-8/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)/t3-,4-/m1/s1

InChIKey:

DKSPRNJUDCWTID-QWWZWVQMSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	[NH]1nc(c2nnn[NH]2)c2CC3CC3c12
OpenEye OEToolkits 2.0.7	C1c2c(n[nH]c2C3C1C3)c4[nH]nnn4
CACTVS 3.385	C1[CH]2Cc3c([nH]nc3c4[nH]nnn4)[CH]12
OpenEye OEToolkits 2.0.7	C1c2c(n[nH]c2[C@H]3[C@@H]1C3)c4[nH]nnn4
CACTVS 3.385	C1[C@@H]2Cc3c([nH]nc3c4[nH]nnn4)[C@H]12

Name:

(3M,4aR,5aR)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole

ChEMBL:

CHEMBL4541449

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).