BioLiP

PDB

BioLiP

PDB CCD ID:

A1BH5

Number of entries in BioLiP:

Chemical formula:

C31 H34 F N3 O2

InChI:

InChI=1S/C31H34FN3O2/c1-4-25(37)35-16-31(17-35)9-10-34(15-31)29-27(32)26(22-14-20(36)11-18-7-5-6-8-21(18)22)23-12-19-13-24(28(23)33-29)30(19,2)3/h5-8,11,14,19,24,36H,4,9-10,12-13,15-17H2,1-3H3/t19-,24-/m0/s1

InChIKey:

FKASGFOVUQKHQK-CYFREDJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CC2(C1)CCN(C2)c3c(c(c4c(n3)C5CC(C4)C5(C)C)c6cc(cc7c6cccc7)O)F
CACTVS 3.385	CCC(=O)N1CC2(CCN(C2)c3nc4[CH]5C[CH](Cc4c(c3F)c6cc(O)cc7ccccc67)C5(C)C)C1
OpenEye OEToolkits 3.1.0.0	CCC(=O)N1CC2(C1)CCN(C2)c3c(c(c4c(n3)[C@@H]5C[C@H](C4)C5(C)C)c6cc(cc7c6cccc7)O)F
ACDLabs 14.52	Oc1cc2ccccc2c(c1)c1c2CC3CC(c2nc(N2CCC4(CN(C4)C(=O)CC)C2)c1F)C3(C)C
CACTVS 3.385	CCC(=O)N1CC2(CCN(C2)c3nc4[C@@H]5C[C@H](Cc4c(c3F)c6cc(O)cc7ccccc67)C5(C)C)C1

Name:

1-{6-[(4P,6R,8R)-3-fluoro-4-(3-hydroxynaphthalen-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydro-6,8-methanoquinolin-2-yl]-2,6-diazaspiro[3.4]octan-2-yl}propan-1-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).