BioLiP

PDB

BioLiP

PDB CCD ID:

90S

Number of entries in BioLiP:

Chemical formula:

C14 H18 Br N5 O

InChI:

InChI=1S/C14H18BrN5O/c1-9(2)12-5-13(18-17-12)14(21)19-4-3-11(8-19)20-7-10(15)6-16-20/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)/t11-/m0/s1

InChIKey:

JFPBFPWCRUXYRC-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(cn3)Br
OpenEye OEToolkits 2.0.6	CC(C)c1cc([nH]n1)C(=O)N2CCC(C2)n3cc(cn3)Br
CACTVS 3.385	CC(C)c1cc([nH]n1)C(=O)N2CC[CH](C2)n3cc(Br)cn3
CACTVS 3.385	CC(C)c1cc([nH]n1)C(=O)N2CC[C@@H](C2)n3cc(Br)cn3
ACDLabs 12.01	c3(cc(C(=O)N2CCC(n1cc(cn1)Br)C2)nn3)C(C)C

Name:

[(3S)-3-(4-bromo-1H-pyrazol-1-yl)pyrrolidin-1-yl][3-(propan-2-yl)-1H-pyrazol-5-yl]methanone

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).