BioLiP Library

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●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●DeepMSA2 ●FASPR ●EM-Refiner ●GPU-I-TASSER

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BioLiP Library

PDB

BioLiP

PDB CCD ID:

AI6

Number of entries in BioLiP:

Chemical formula:

C24 H32 N4 O2

InChI:

InChI=1S/C24H32N4O2/c1-5-12-26-14-16-27(17-15-26)13-7-18-30-22-9-6-8-20-10-11-21(25-23(20)22)19-28(29)24(2,3)4/h1,6,8-11,19H,7,12-18H2,2-4H3/b28-19-

InChIKey:

JEJKPOMBHZMGMS-USHMODERSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)[N+]([O-])=Cc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
CACTVS 3.385	CC(C)(C)\[N+]([O-])=C\c1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
OpenEye OEToolkits 2.0.7	CC(C)(C)/[N+](=C/c1ccc2cccc(c2n1)OCCCN3CCN(CC3)CC#C)/[O-]
OpenEye OEToolkits 2.0.7	CC(C)(C)[N+](=Cc1ccc2cccc(c2n1)OCCCN3CCN(CC3)CC#C)[O-]

Name:

N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide;
(Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
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).

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