BioLiP

PDB

BioLiP

PDB CCD ID:

JAD

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl N3 O2

InChI:

InChI=1S/C15H16ClN3O2/c1-8-10(4-3-9(7-17)12(8)16)13-15(21-2)14-11(20)5-6-19(14)18-13/h3-4,11,14-15,20H,5-6H2,1-2H3/t11-,14-,15+/m0/s1

InChIKey:

RJZJEPYCJHLWQR-TUKIKUTGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(ccc(c1Cl)C#N)C2=NN3CCC(C3C2OC)O
OpenEye OEToolkits 1.7.6	Cc1c(ccc(c1Cl)C#N)C2=NN3CC[C@@H]([C@H]3[C@@H]2OC)O
ACDLabs 12.01	N#Cc3ccc(C2=NN1CCC(O)C1C2OC)c(c3Cl)C
CACTVS 3.385	CO[CH]1[CH]2[CH](O)CCN2N=C1c3ccc(C#N)c(Cl)c3C
CACTVS 3.385	CO[C@H]1[C@@H]2[C@@H](O)CCN2N=C1c3ccc(C#N)c(Cl)c3C

Name:

2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile

ChEMBL:

CHEMBL3326454

ZINC:

ZINC000146592897

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).