BioLiP

PDB

BioLiP

PDB CCD ID:

PA7

Number of entries in BioLiP:

Chemical formula:

C13 H18 N6 O4

InChI:

InChI=1S/C13H18N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h4-5,7-9,13,20-21H,2-3H2,1H3,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1

InChIKey:

UQGKLARJCHZHSS-QRIDJOKKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
OpenEye OEToolkits 1.5.0	CCCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341	CCCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04	O=C(NCCC)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341	CCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23

Name:

N-PROPYL CARBOXYAMIDO ADENOSINE

ChEMBL:

CHEMBL1235128

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).