BioLiP

PDB

BioLiP

PDB CCD ID:

RNL

Number of entries in BioLiP:

Chemical formula:

C13 H15 N5 O4

InChI:

InChI=1S/C13H15N5O4/c1-17-4-5-18-9(15-16-10(18)12(17)20)2-3-14-11(19)7-6-8(7)13(21)22/h4-5,7-8H,2-3,6H2,1H3,(H,14,19)(H,21,22)/t7-,8+/m0/s1

InChIKey:

ZHMWBBORZYXPPK-JGVFFNPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C=Cn2c(nnc2C1=O)CCNC(=O)[C@H]3C[C@H]3C(=O)O
OpenEye OEToolkits 2.0.7	CN1C=Cn2c(nnc2C1=O)CCNC(=O)C3CC3C(=O)O
CACTVS 3.385	CN1C=Cn2c(CCNC(=O)[CH]3C[CH]3C(O)=O)nnc2C1=O
ACDLabs 12.01	O=C(O)C1CC1C(=O)NCCc1nnc2n1C=CN(C)C2=O
CACTVS 3.385	CN1C=Cn2c(CCNC(=O)[C@H]3C[C@H]3C(O)=O)nnc2C1=O

Name:

(1R,2S)-2-({2-[(4S)-7-methyl-8-oxo-7,8-dihydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl]ethyl}carbamoyl)cyclopropane-1-carboxylic acid

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).