BioLiP

PDB

BioLiP

PDB CCD ID:

XOT

Number of entries in BioLiP:

Chemical formula:

C8 H8 N2 O2

InChI:

InChI=1S/C8H8N2O2/c11-8(12)7-5-2-3-1-4(3)6(5)9-10-7/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1

InChIKey:

CUTZNERBKDMLAP-QWWZWVQMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1c2c([nH]nc2C(=O)O)C3C1C3
CACTVS 3.385	OC(=O)c1n[nH]c2[CH]3C[CH]3Cc12
ACDLabs 12.01	O=C(O)c1n[NH]c2C3CC3Cc21
OpenEye OEToolkits 2.0.7	C1c2c([nH]nc2C(=O)O)[C@H]3[C@@H]1C3
CACTVS 3.385	OC(=O)c1n[nH]c2[C@@H]3C[C@@H]3Cc12

Name:

(4aR,5aR)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxylic acid;
MK 1903

ChEMBL:

CHEMBL2057618

ZINC:

ZINC000035923551

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).