BioLiP

PDB

BioLiP

PDB CCD ID:

1W2

Number of entries in BioLiP:

Chemical formula:

C18 H15 F2 N5 O

InChI:

InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-10-25(7-5-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1

InChIKey:

UKQSZNNDBLMQNX-CRAIPNDOSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc4cccnc4N1CC2(N=C(OC2CC1)N)c3ccc(F)cc3F
CACTVS 3.385	NC1=N[C]2(CN(CC[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F
OpenEye OEToolkits 1.7.6	c1cc(c(nc1)N2CC[C@@H]3[C@](C2)(N=C(O3)N)c4ccc(cc4F)F)C#N
OpenEye OEToolkits 1.7.6	c1cc(c(nc1)N2CCC3C(C2)(N=C(O3)N)c4ccc(cc4F)F)C#N
CACTVS 3.385	NC1=N[C@]2(CN(CC[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F

Name:

2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile

ZINC:

ZINC000095920685

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).