BioLiP

PDB

BioLiP

PDB CCD ID:

UW7

Number of entries in BioLiP:

Chemical formula:

C8 H11 N3 O2

InChI:

InChI=1S/C8H11N3O2/c1-11-7-4-5(8(12)13)2-3-6(7)9-10-11/h5H,2-4H2,1H3,(H,12,13)/t5-/m0/s1

InChIKey:

KSSGMJJRJZLREA-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nnc2CC[CH](Cc12)C(O)=O
ACDLabs 12.01	n2n(c1CC(C(O)=O)CCc1n2)C
CACTVS 3.385	Cn1nnc2CC[C@@H](Cc12)C(O)=O
OpenEye OEToolkits 2.0.7	Cn1c2c(nn1)CCC(C2)C(=O)O
OpenEye OEToolkits 2.0.7	Cn1c2c(nn1)CC[C@@H](C2)C(=O)O

Name:

(6S)-1-methyl-4,5,6,7-tetrahydro-1H-benzotriazole-6-carboxylic acid

ZINC:

ZINC000082396043

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).