BioLiP

PDB

BioLiP

PDB CCD ID:

A1C6Q

Number of entries in BioLiP:

Chemical formula:

C23 H21 Cl F N5 O3

InChI:

InChI=1S/C23H21ClFN5O3/c24-16-7-8-17-18(19(16)25)23(33-22(32)28-17)9-4-10-29(13-23)21(31)15-11-27-30(20(15)26)12-14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,26H2,(H,28,32)/t23-/m0/s1

InChIKey:

GZJMYPKPSPANNT-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)Cn2c(c(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N
CACTVS 3.385	Nc1n(Cc2ccccc2)ncc1C(=O)N3CCC[C@@]4(C3)OC(=O)Nc5ccc(Cl)c(F)c45
ACDLabs 14.52	Nc1n(Cc2ccccc2)ncc1C(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
CACTVS 3.385	Nc1n(Cc2ccccc2)ncc1C(=O)N3CCC[C]4(C3)OC(=O)Nc5ccc(Cl)c(F)c45
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)Cn2c(c(cn2)C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N

Name:

(3'R)-1'-(5-amino-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).