BioLiP

PDB

BioLiP

PDB CCD ID:

A1L3N

Number of entries in BioLiP:

Chemical formula:

C23 H26 N4 O3

InChI:

InChI=1S/C23H26N4O3/c1-14(2)23(19(12-24)21(25)30-22-20(23)15(3)26-27-22)18-10-16(7-5-4-6-8-28)9-17(11-18)13-29/h9-11,14,28-29H,4,6,8,13,25H2,1-3H3,(H,26,27)/t23-/m0/s1

InChIKey:

IWUCUJZMKDHLOF-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@]1(c2cc(CO)cc(c2)C#CCCCO)C(=C(N)Oc3[nH]nc(C)c13)C#N
OpenEye OEToolkits 2.0.7	Cc1c2c([nH]n1)OC(=C([C@@]2(c3cc(cc(c3)C#CCCCO)CO)C(C)C)C#N)N
OpenEye OEToolkits 2.0.7	Cc1c2c([nH]n1)OC(=C(C2(c3cc(cc(c3)C#CCCCO)CO)C(C)C)C#N)N
CACTVS 3.385	CC(C)[C]1(c2cc(CO)cc(c2)C#CCCCO)C(=C(N)Oc3[nH]nc(C)c13)C#N

Name:

(+)-SHIN-2;
(4~{R})-6-azanyl-4-[3-(hydroxymethyl)-5-(5-oxidanylpent-1-ynyl)phenyl]-3-methyl-4-propan-2-yl-1~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile

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).