BioLiP

PDB

BioLiP

PDB CCD ID:

9S0

Number of entries in BioLiP:

Chemical formula:

C17 H17 N5 O5

InChI:

InChI=1S/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)/t13-/m0/s1

InChIKey:

RWKXJNWNTFOJQN-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCc1n[nH]c2OC(=C(C#N)[CH](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N
OpenEye OEToolkits 2.0.6	CCCc1c2c([nH]n1)OC(=C([C@@H]2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N
CACTVS 3.385	CCCc1n[nH]c2OC(=C(C#N)[C@H](c3cc(OC)c(O)c(c3)[N](=O)=O)c12)N
OpenEye OEToolkits 2.0.6	CCCc1c2c([nH]n1)OC(=C(C2c3cc(c(c(c3)OC)O)N(=O)=O)C#N)N
ACDLabs 12.01	O2c3c(C(c1cc(OC)c(c(c1)N(=O)=O)O)C(=C2N)C#N)c(CCC)nn3

Name:

(4R)-6-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

ZINC:

ZINC000018083908

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).