BioLiP

PDB

BioLiP

PDB CCD ID:

NJ3

Number of entries in BioLiP:

Chemical formula:

C25 H35 Cl2 N3 O3

InChI:

InChI=1S/C25H35Cl2N3O3/c1-18-15-25(16-19(2)33-18,28-21-5-3-20(27)4-6-21)23(32)30-13-9-24(10-14-30)7-11-29(12-8-24)22(31)17-26/h3-6,18-19,28H,7-17H2,1-2H3/t18-,19+,25+

InChIKey:

JLJRLKQYLPGKGI-XMZFGDCGSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]1CC(C[C@@H](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC4(CCN(CC4)C(=O)CCl)CC3
CACTVS 3.385	C[CH]1CC(C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CCC4(CCN(CC4)C(=O)CCl)CC3
OpenEye OEToolkits 2.0.7	CC1CC(CC(O1)C)(C(=O)N2CCC3(CCN(CC3)C(=O)CCl)CC2)Nc4ccc(cc4)Cl
OpenEye OEToolkits 2.0.7	C[C@@H]1CC(C[C@@H](O1)C)(C(=O)N2CCC3(CCN(CC3)C(=O)CCl)CC2)Nc4ccc(cc4)Cl

Name:

2-chloranyl-1-[3-[(2R,6S)-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonyl-3,9-diazaspiro[5.5]undecan-9-yl]ethanone

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).