BioLiP

PDB

BioLiP

PDB CCD ID:

XKM

Number of entries in BioLiP:

Chemical formula:

C30 H32 F2 N6 O3 S

InChI:

InChI=1S/C30H32F2N6O3S/c1-37-14-11-21(12-15-37)34-30(39)40-16-6-10-25-26(31)17-23(18-27(25)32)41-20-28-35-36-29(42-24-8-3-2-4-9-24)38(28)22-7-5-13-33-19-22/h3,5,7-8,13,17-19,21,24H,2,4,9,11-12,14-16,20H2,1H3,(H,34,39)/t24-/m0/s1

InChIKey:

JLJRMQXDMKAJCA-DEOSSOPVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3nnc(S[CH]4CCCC=C4)n3c5cccnc5)cc2F
ACDLabs 14.52	CN1CCC(NC(=O)OCC#Cc2c(F)cc(OCc3nnc(SC4C=CCCC4)n3c3cccnc3)cc2F)CC1
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)NC(=O)OCC#Cc2c(cc(cc2F)OCc3nnc(n3c4cccnc4)SC5CCCC=C5)F
CACTVS 3.385	CN1CCC(CC1)NC(=O)OCC#Cc2c(F)cc(OCc3nnc(S[C@@H]4CCCC=C4)n3c5cccnc5)cc2F

Name:

3-(4-{[(4P)-5-{[(1R)-cyclohex-2-en-1-yl]sulfanyl}-4-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]methoxy}-2,6-difluorophenyl)prop-2-yn-1-yl (1-methylpiperidin-4-yl)carbamate

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).