BioLiP

PDB

BioLiP

PDB CCD ID:

X19

Number of entries in BioLiP:

Chemical formula:

C14 H23 N3 O

InChI:

InChI=1S/C14H23N3O/c1-5-14(2,3)9-6-7-11-10(8-9)12(17-16-11)13(18)15-4/h9H,5-8H2,1-4H3,(H,15,18)(H,16,17)/t9-/m0/s1

InChIKey:

WWJOMFPVPCGAKO-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCC(C)(C)[C@H]1CCc2c(c([nH]n2)C(=O)NC)C1
CACTVS 3.370	CCC(C)(C)[C@H]1CCc2n[nH]c(C(=O)NC)c2C1
ACDLabs 12.01	O=C(c1c2c(nn1)CCC(C2)C(C)(C)CC)NC
OpenEye OEToolkits 1.7.0	CCC(C)(C)C1CCc2c(c([nH]n2)C(=O)NC)C1
CACTVS 3.370	CCC(C)(C)[CH]1CCc2n[nH]c(C(=O)NC)c2C1

Name:

(5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

ZINC:

ZINC000095921181

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).