BioLiP

PDB

BioLiP

PDB CCD ID:

YXG

Number of entries in BioLiP:

Chemical formula:

C28 H23 Cl2 F2 N9 O2

InChI:

InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1

InChIKey:

FSWFYCYPTDLKON-CMJOXMDJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F
OpenEye OEToolkits 2.0.7	CC1CCCC(c2cc(ccn2)-c3c(cnn3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)Cl
OpenEye OEToolkits 2.0.7	C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3c(cnn3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)Cl
ACDLabs 12.01	Clc1cn(nn1)c1ccc(Cl)cc1C=1N=CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c2c2cc1ncc2
CACTVS 3.385	C[CH]1CCC[CH](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F

Name:

Milvexian;
BMS-986177;
(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one

ChEMBL:

CHEMBL4112929

DrugBank:

DB16233

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).