BioLiP

PDB

BioLiP

PDB CCD ID:

34Q

Number of entries in BioLiP:

Chemical formula:

C18 H21 N5 O2

InChI:

InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1

InChIKey:

XDSKICAQKGYYJF-OLZOCXBDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)ncc(n2)C(=O)N3C[C@H]([C@H](C3)N)C(=O)N4CCCC4
CACTVS 3.341	N[C@H]1CN(C[C@H]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3
ACDLabs 10.04	O=C(N1CCCC1)C4C(N)CN(C(=O)c2nc3c(nc2)cccc3)C4
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)N)C(=O)N4CCCC4
CACTVS 3.341	N[CH]1CN(C[CH]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3

Name:

(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine

ChEMBL:

CHEMBL1230044

DrugBank:

DB07015

ZINC:

ZINC000038972784

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).