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Summary Geometry Related PDB entries

A1AEA

Summary

Name:	palazestrant
Synonyms:	(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Formula:	C28 H36 F N3 O
Formal charge:	0
Formula weight:	449.603 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1-{4-[(1-propylazetidin-3-yl)oxy]phenyl}-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
OpenEye OEToolkits	2.0.7	(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-3-methyl-1-[4-(1-propylazetidin-3-yl)oxyphenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCN1CC(C1)Oc1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C)N1CC(C)(C)F
InChI	InChI	1.06	InChI=1S/C28H36FN3O/c1-5-14-31-16-22(17-31)33-21-12-10-20(11-13-21)27-26-24(23-8-6-7-9-25(23)30-26)15-19(2)32(27)18-28(3,4)29/h6-13,19,22,27,30H,5,14-18H2,1-4H3/t19-,27-/m1/s1
InChIKey	InChI	1.06	LBSFUBLFDCAEKV-XHCCPWGMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN1CC(C1)Oc2ccc(cc2)[C@H]3N(CC(C)(C)F)[C@H](C)Cc4c3[nH]c5ccccc45
SMILES	CACTVS	3.385	CCCN1CC(C1)Oc2ccc(cc2)[CH]3N(CC(C)(C)F)[CH](C)Cc4c3[nH]c5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4c(c5ccccc5[nH]4)C[C@H](N3CC(C)(C)F)C
SMILES	OpenEye OEToolkits	2.0.7	CCCN1CC(C1)Oc2ccc(cc2)C3c4c(c5ccccc5[nH]4)CC(N3CC(C)(C)F)C

251801

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