YXG

Milvexian

Created:	2021-04-05
Last modified:	2021-09-15

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1 entries where YXG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	66
Chiral Atom Count	2
Bond Count	71
Aromatic Bond Count	22

2D diagram of YXG

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Chemical Component Summary
Name	Milvexian
Synonyms	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
Systematic Name (OpenEye OEToolkits)	(9~{R},13~{S})-3-[bis(fluoranyl)methyl]-13-[4-[5-chloranyl-2-(4-chloranyl-1,2,3-triazol-1-yl)phenyl]-6-oxidanylidene-pyrimidin-1-yl]-9-methyl-3,4,7,15-tetrazatricyclo[12.3.1.0^{2,6}]octadeca-1(17),2(6),4,14(18),15-pentaen-8-one
Formula	C₂₈ H₂₃ Cl₂ F₂ N₉ O₂
Molecular Weight	626.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cn(nn1)c1ccc(Cl)cc1C=1N=CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c2c2cc1ncc2
SMILES	CACTVS	3.385	C[CH]1CCC[CH](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCC(c2cc(ccn2)-c3c(cnn3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)Cl
Canonical 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
Canonical SMILES	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
InChI	InChI	1.03	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	InChI	1.03	FSWFYCYPTDLKON-CMJOXMDJSA-N

Drug Info: DrugBank

DrugBank ID	DB16233
Name	Milvexian
Groups	investigational
Description	Milvexian is under investigation in clinical trial NCT03766581 (A Study on BMS-986177 for the Prevention of a Stroke in Patients Receiving Aspirin and Clopidogrel).
Synonyms	Milvexian
CAS number	1802425-99-5

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4112929
PubChem	118277544
ChEMBL	CHEMBL4112929

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.