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- ChemComp-YXG: Milvexian -

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Basic information

EntryDatabase: PDB chemical components / ID: YXG
NameName: 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] ...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
Commentanticoagulant, inhibitor*YM

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Chemical information

Composition
Formula: C28H23Cl2F2N9O2 / Number of atoms: 66 / Formula weight: 626.444 / Formal charge: 0
Others

7mbo

Type: non-polymer / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MBO
History
Create componentApr 5, 2021
Modify synonymsSep 9, 2021
Modify nameSep 9, 2021
Initial releaseSep 15, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F
OpenEye OEToolkits 2.0.7C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3c(cnn3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)Cl

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03FSWFYCYPTDLKON-CMJOXMDJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(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
OpenEye OEToolkits 2.0.7(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

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PDB entries

Showing all 1 items

PDB-7mbo:
FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(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

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