BioLiP

PDB

BioLiP

PDB CCD ID:

58E

Number of entries in BioLiP:

Chemical formula:

C20 H22 N4 O

InChI:

InChI=1S/C20H22N4O/c1-12-16-7-6-15-17(13-5-4-8-22-11-13)24(3)23-19(15)20(16,2)9-14(10-21)18(12)25/h4-5,8,11-12,16,25H,6-7,9H2,1-3H3/t12-,16-,20-/m0/s1

InChIKey:

IQRJTLOGKWCNQB-APXLUKDGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC1C2CCc3c(n(nc3C2(CC(=C1O)C#N)C)C)c4cccnc4
CACTVS 3.385	C[C@H]1[C@@H]2CCc3c(nn(C)c3c4cccnc4)[C@@]2(C)CC(=C1O)C#N
CACTVS 3.385	C[CH]1[CH]2CCc3c(nn(C)c3c4cccnc4)[C]2(C)CC(=C1O)C#N
ACDLabs 12.01	OC=4C(C)C3CCc1c(nn(c1c2cccnc2)C)C3(C)CC=4C#N
OpenEye OEToolkits 1.9.2	C[C@H]1[C@@H]2CCc3c(n(nc3[C@]2(CC(=C1O)C#N)C)C)c4cccnc4

Name:

(5aS,6S,9aS)-7-hydroxy-2,6,9a-trimethyl-3-(pyridin-3-yl)-4,5,5a,6,9,9a-hexahydro-2H-benzo[g]indazole-8-carbonitrile

ZINC:

ZINC000584905127

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).