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Summary Geometry Related PDB entries

QV3

Summary

Name:	4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide
Synonyms:	Asundexian
Formula:	C26 H21 Cl F4 N6 O4
Formal charge:	0
Formula weight:	592.929 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H21ClF4N6O4/c1-3-19(25(40)33-14-5-6-15(24(32)39)18(28)9-14)36-11-21(41-2)17(10-23(36)38)16-8-13(27)4-7-20(16)37-12-22(34-35-37)26(29,30)31/h4-12,19H,3H2,1-2H3,(H2,32,39)(H,33,40)/t19-/m0/s1
InChIKey	InChI	1.06	XYWIPYBIIRTJMM-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
SMILES	CACTVS	3.385	CC[CH](N1C=C(OC)C(=CC1=O)c2cc(Cl)ccc2n3cc(nn3)C(F)(F)F)C(=O)Nc4ccc(C(N)=O)c(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC[C@@H](C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(C(=O)Nc1ccc(c(c1)F)C(=O)N)N2C=C(C(=CC2=O)c3cc(ccc3n4cc(nn4)C(F)(F)F)Cl)OC

222036

PDB entries from 2024-07-03

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