BioLiP

PDB

BioLiP

PDB CCD ID:

A1C6O

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl F N4 O3

InChI:

InChI=1S/C23H20ClFN4O3/c24-17-7-8-18-19(20(17)25)23(32-22(31)27-18)9-4-10-28(14-23)21(30)16-11-26-29(13-16)12-15-5-2-1-3-6-15/h1-3,5-8,11,13H,4,9-10,12,14H2,(H,27,31)/t23-/m0/s1

InChIKey:

RIFZPZCJVGZLLV-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)Cn2cc(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)Cn2cc(cn2)C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O)O4
CACTVS 3.385	Fc1c(Cl)ccc2NC(=O)O[C@]3(CCCN(C3)C(=O)c4cnn(Cc5ccccc5)c4)c12
CACTVS 3.385	Fc1c(Cl)ccc2NC(=O)O[C]3(CCCN(C3)C(=O)c4cnn(Cc5ccccc5)c4)c12
ACDLabs 14.52	Clc1ccc2NC(=O)OC3(CCCN(C3)C(=O)c3cn(Cc4ccccc4)nc3)c2c1F

Name:

(3'R)-1'-(1-benzyl-1H-pyrazole-4-carbonyl)-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one

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).